N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C51H54N16O5S2 — CID 164547238

IUPACN-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC23COC3)cc1NC(=O)c1cnn2cc(-c3cn(CCc4nn(C)cc4-c4cn5nc6c7ncc(C(=O)NCCN8CCC9(CC9)C8)cc7[nH]c(=O)c6c5s4)nc3C)sc12
InChIInChI=1S/C51H54N16O5S2/c1-29-34(39-24-66-48(73-39)33(21-56-66)46(70)57-37-17-31(19-54-30(37)2)44(68)53-11-16-64-12-4-6-51(64)27-72-28-51)23-65(59-29)13-5-36-35(22-62(3)60-36)40-25-67-49(74-40)41-43(61-67)42-38(58-47(41)71)18-32(20-55-42)45(69)52-10-15-63-14-9-50(26-63)7-8-50/h17-25H,4-16,26-28H2,1-3H3,(H,52,69)(H,53,68)(H,57,70)(H,58,71)
InChIKeyCHQIHDJSUUESCJ-UHFFFAOYSA-N
MW1035.23 g/mol
LogP5.08
Rot. Bonds15

About N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 164547238) has the molecular formula C51H54N16O5S2 and a molecular weight of 1035.23 g/mol. Its IUPAC name is N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID164547238
Molecular FormulaC51H54N16O5S2
Molecular Weight1035.23 g/mol
Exact Mass1034.39
IUPAC NameN-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC23COC3)cc1NC(=O)c1cnn2cc(-c3cn(CCc4nn(C)cc4-c4cn5nc6c7ncc(C(=O)NCCN8CCC9(CC9)C8)cc7[nH]c(=O)c6c5s4)nc3C)sc12
InChIInChI=1S/C51H54N16O5S2/c1-29-34(39-24-66-48(73-39)33(21-56-66)46(70)57-37-17-31(19-54-30(37)2)44(68)53-11-16-64-12-4-6-51(64)27-72-28-51)23-65(59-29)13-5-36-35(22-62(3)60-36)40-25-67-49(74-40)41-43(61-67)42-38(58-47(41)71)18-32(20-55-42)45(69)52-10-15-63-14-9-50(26-63)7-8-50/h17-25H,4-16,26-28H2,1-3H3,(H,52,69)(H,53,68)(H,57,70)(H,58,71)
InChIKeyCHQIHDJSUUESCJ-UHFFFAOYSA-N
XLogP5.08
TPSA231.89 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.23
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide with MolForge

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Related Compounds

N-[5-[2-(6-azaspiro[3.4]octan-6-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1,3-dimethylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635932
N-[5-[2-(azepan-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1,3-dimethylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547198
N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(3-methoxy-1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635872
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 167138991
N-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
CID 164547887
N-[5-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(1,3-dimethylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170636057
2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019342
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547878
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-pyrimidin-5-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547126
4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid
CID 167139214
N-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547898
2-bromo-N-[2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoyl)-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548202

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 164547238) is N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is Cc1ncc(C(=O)NCCN2CCCC23COC3)cc1NC(=O)c1cnn2cc(-c3cn(CCc4nn(C)cc4-c4cn5nc6c7ncc(C(=O)NCCN8CCC9(CC9)C8)cc7[nH]c(=O)c6c5s4)nc3C)sc12.
What is the InChIKey of N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is CHQIHDJSUUESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N16O5S2/c1-29-34(39-24-66-48(73-39)33(21-56-66)46(70)57-37-17-31(19-54-30(37)2)44(68)53-11-16-64-12-4-6-51(64)27-72-28-51)23-65(59-29)13-5-36-35(22-62(3)60-36)40-25-67-49(74-40)41-43(61-67)42-38(58-47(41)71)18-32(20-55-42)45(69)52-10-15-63-14-9-50(26-63)7-8-50/h17-25H,4-16,26-28H2,1-3H3,(H,52,69)(H,53,68)(H,57,70)(H,58,71).
What are the key properties of N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 1035.23 g/mol, XLogP of 5.08, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-13-[1-methyl-3-[2-[3-methyl-4-[7-[[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]pyrazol-1-yl]ethyl]pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 164547238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).