2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

C21H22N6OS3 — CID 3206466

IUPAC2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)sc1C
InChIInChI=1S/C21H22N6OS3/c1-10-11(2)30-20(22-10)23-15(28)9-29-21-26-25-18-16-13-5-3-4-6-14(13)31-19(16)24-17(27(18)21)12-7-8-12/h12H,3-9H2,1-2H3,(H,22,23,28)
InChIKeyBBNNXTVFDVKZRP-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.90
Rot. Bonds5

About 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3206466) has the molecular formula C21H22N6OS3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
PubChem CID3206466
Molecular FormulaC21H22N6OS3
Molecular Weight470.65 g/mol
Exact Mass470.10
IUPAC Name2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)sc1C
InChIInChI=1S/C21H22N6OS3/c1-10-11(2)30-20(22-10)23-15(28)9-29-21-26-25-18-16-13-5-3-4-6-14(13)31-19(16)24-17(27(18)21)12-7-8-12/h12H,3-9H2,1-2H3,(H,22,23,28)
InChIKeyBBNNXTVFDVKZRP-UHFFFAOYSA-N
XLogP4.90
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3206473
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3206463
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1440037
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1440061
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 1440058
N-cyclohexyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1463320
2-[[(13R)-7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 6557734
N-(4-methylphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3750964
ethyl 2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetate
CID 3206484
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1466041
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206502

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (CID 3206466) is 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is Cc1nc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)sc1C.
What is the InChIKey of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is BBNNXTVFDVKZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS3/c1-10-11(2)30-20(22-10)23-15(28)9-29-21-26-25-18-16-13-5-3-4-6-14(13)31-19(16)24-17(27(18)21)12-7-8-12/h12H,3-9H2,1-2H3,(H,22,23,28).
What are the key properties of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 470.65 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3206466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).