(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

C26H28ClN5OS — CID 164607720

IUPAC(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCCC12CC(NC(=O)[C@@H]3Cc4sc5c(c4C3)[C@H](c3ccccc3Cl)NCc3nnc(C)n3-5)(C1)C2
InChIInChI=1S/C26H28ClN5OS/c1-3-25-11-26(12-25,13-25)29-23(33)15-8-17-19(9-15)34-24-21(17)22(16-6-4-5-7-18(16)27)28-10-20-31-30-14(2)32(20)24/h4-7,15,22,28H,3,8-13H2,1-2H3,(H,29,33)/t15-,22-,25?,26?/m0/s1
InChIKeyMXVBMXMJYXTVHU-IBYLJOCYSA-N
MW494.06 g/mol
LogP4.65
Rot. Bonds4

About (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (PubChem CID 164607720) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.

Molecular Properties

Compound Name(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
PubChem CID164607720
Molecular FormulaC26H28ClN5OS
Molecular Weight494.06 g/mol
Exact Mass493.17
IUPAC Name(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCCC12CC(NC(=O)[C@@H]3Cc4sc5c(c4C3)[C@H](c3ccccc3Cl)NCc3nnc(C)n3-5)(C1)C2
InChIInChI=1S/C26H28ClN5OS/c1-3-25-11-26(12-25,13-25)29-23(33)15-8-17-19(9-15)34-24-21(17)22(16-6-4-5-7-18(16)27)28-10-20-31-30-14(2)32(20)24/h4-7,15,22,28H,3,8-13H2,1-2H3,(H,29,33)/t15-,22-,25?,26?/m0/s1
InChIKeyMXVBMXMJYXTVHU-IBYLJOCYSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The IUPAC name of (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (CID 164607720) is (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.
What is the SMILES notation for (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The canonical SMILES for (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is CCC12CC(NC(=O)[C@@H]3Cc4sc5c(c4C3)[C@H](c3ccccc3Cl)NCc3nnc(C)n3-5)(C1)C2.
What is the InChIKey of (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The InChIKey is MXVBMXMJYXTVHU-IBYLJOCYSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-3-25-11-26(12-25,13-25)29-23(33)15-8-17-19(9-15)34-24-21(17)22(16-6-4-5-7-18(16)27)28-10-20-31-30-14(2)32(20)24/h4-7,15,22,28H,3,8-13H2,1-2H3,(H,29,33)/t15-,22-,25?,26?/m0/s1.
What are the key properties of (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
(9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-9-(2-chlorophenyl)-N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is sourced from PubChem (CID 164607720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).