2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide

C25H29N5O3S2 — CID 3193235

IUPAC2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CC(C(C)(C)C)CC5)cc(OC)c1
InChIInChI=1S/C25H29N5O3S2/c1-25(2,3)14-6-7-18-19(8-14)35-23-21(18)22-28-29-24(30(22)13-26-23)34-12-20(31)27-15-9-16(32-4)11-17(10-15)33-5/h9-11,13-14H,6-8,12H2,1-5H3,(H,27,31)
InChIKeyYWRIODCSCQQCAJ-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.24
Rot. Bonds6

About 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide

2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide (PubChem CID 3193235) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide
PubChem CID3193235
Molecular FormulaC25H29N5O3S2
Molecular Weight511.67 g/mol
Exact Mass511.17
IUPAC Name2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CC(C(C)(C)C)CC5)cc(OC)c1
InChIInChI=1S/C25H29N5O3S2/c1-25(2,3)14-6-7-18-19(8-14)35-23-21(18)22-28-29-24(30(22)13-26-23)34-12-20(31)27-15-9-16(32-4)11-17(10-15)33-5/h9-11,13-14H,6-8,12H2,1-5H3,(H,27,31)
InChIKeyYWRIODCSCQQCAJ-UHFFFAOYSA-N
XLogP5.24
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(13-tert-butyl-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-(2-ethoxyphenyl)acetamide
CID 3193234
2-[(13-tert-butyl-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-(2-phenylphenyl)acetamide
CID 3193232
N-[4-(dimethylamino)phenyl]-2-[[(13S)-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 1173150
N-[3-[[2-[[(13R)-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]acetyl]amino]phenyl]propanamide
CID 40616643
N-(2-ethylphenyl)-2-[[(13S)-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 1173014
N-(2-fluorophenyl)-2-[[(13R)-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 1173081
N-cyclohexyl-2-[[(13R)-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 1173057
methyl 4-[[2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetyl]amino]benzoate
CID 3167603
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-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 98099902
propan-2-yl 2-[(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 3186869
N,N-diethyl-2-[[(13R)-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 1173089

Frequently Asked Questions

What is the IUPAC name of 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide (CID 3193235) is 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CC(C(C)(C)C)CC5)cc(OC)c1.
What is the InChIKey of 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is YWRIODCSCQQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-25(2,3)14-6-7-18-19(8-14)35-23-21(18)22-28-29-24(30(22)13-26-23)34-12-20(31)27-15-9-16(32-4)11-17(10-15)33-5/h9-11,13-14H,6-8,12H2,1-5H3,(H,27,31).
What are the key properties of 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide?
2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 511.67 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13-tert-butyl-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-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).