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

C29H29N5OS2 — CID 3193232

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-(2-phenylphenyl)acetamide
SMILESCC(C)(C)C1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5-c5ccccc5)nnc4c23)C1
InChIInChI=1S/C29H29N5OS2/c1-29(2,3)19-13-14-21-23(15-19)37-27-25(21)26-32-33-28(34(26)17-30-27)36-16-24(35)31-22-12-8-7-11-20(22)18-9-5-4-6-10-18/h4-12,17,19H,13-16H2,1-3H3,(H,31,35)
InChIKeyDWUPQDFOJMYJQP-UHFFFAOYSA-N
MW527.72 g/mol
LogP6.89
Rot. Bonds5

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-(2-phenylphenyl)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-(2-phenylphenyl)acetamide (PubChem CID 3193232) has the molecular formula C29H29N5OS2 and a molecular weight of 527.72 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-(2-phenylphenyl)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-(2-phenylphenyl)acetamide
PubChem CID3193232
Molecular FormulaC29H29N5OS2
Molecular Weight527.72 g/mol
Exact Mass527.18
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-(2-phenylphenyl)acetamide
SMILESCC(C)(C)C1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5-c5ccccc5)nnc4c23)C1
InChIInChI=1S/C29H29N5OS2/c1-29(2,3)19-13-14-21-23(15-19)37-27-25(21)26-32-33-28(34(26)17-30-27)36-16-24(35)31-22-12-8-7-11-20(22)18-9-5-4-6-10-18/h4-12,17,19H,13-16H2,1-3H3,(H,31,35)
InChIKeyDWUPQDFOJMYJQP-UHFFFAOYSA-N
XLogP6.89
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-phenylphenyl)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-(3,5-dimethoxyphenyl)acetamide
CID 3193235
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-[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-[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
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]-N,N-diphenylacetamide
CID 3186874
2-(13-tert-butyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)-N-phenylacetamide
CID 175667122
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
N-benzyl-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)acetamide
CID 3844323
2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 3909684

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-(2-phenylphenyl)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-(2-phenylphenyl)acetamide (CID 3193232) 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-(2-phenylphenyl)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-(2-phenylphenyl)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-(2-phenylphenyl)acetamide is CC(C)(C)C1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5-c5ccccc5)nnc4c23)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-(2-phenylphenyl)acetamide?
The InChIKey is DWUPQDFOJMYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS2/c1-29(2,3)19-13-14-21-23(15-19)37-27-25(21)26-32-33-28(34(26)17-30-27)36-16-24(35)31-22-12-8-7-11-20(22)18-9-5-4-6-10-18/h4-12,17,19H,13-16H2,1-3H3,(H,31,35).
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-(2-phenylphenyl)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-(2-phenylphenyl)acetamide has a molecular weight of 527.72 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-phenylphenyl)acetamide is sourced from PubChem (CID 3193232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).