(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C24H21N5OS2 — CID 58594231

IUPAC(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESC[C@]1(C(=O)Nc2nc(CSc3ncn[nH]3)cs2)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H21N5OS2/c1-24(21(30)28-23-27-14(12-32-23)11-31-22-25-13-26-29-22)10-19-15-6-2-4-8-17(15)20(24)18-9-5-3-7-16(18)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,25,26,29)(H,27,28,30)/t19?,20?,24-/m0/s1
InChIKeyYNKJTPZWZCXXPC-IMQCZEGASA-N
MW459.60 g/mol
LogP5.18
Rot. Bonds5

About (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 58594231) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID58594231
Molecular FormulaC24H21N5OS2
Molecular Weight459.60 g/mol
Exact Mass459.12
IUPAC Name(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESC[C@]1(C(=O)Nc2nc(CSc3ncn[nH]3)cs2)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H21N5OS2/c1-24(21(30)28-23-27-14(12-32-23)11-31-22-25-13-26-29-22)10-19-15-6-2-4-8-17(15)20(24)18-9-5-3-7-16(18)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,25,26,29)(H,27,28,30)/t19?,20?,24-/m0/s1
InChIKeyYNKJTPZWZCXXPC-IMQCZEGASA-N
XLogP5.18
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 58594231) is (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is C[C@]1(C(=O)Nc2nc(CSc3ncn[nH]3)cs2)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is YNKJTPZWZCXXPC-IMQCZEGASA-N. The full InChI is InChI=1S/C24H21N5OS2/c1-24(21(30)28-23-27-14(12-32-23)11-31-22-25-13-26-29-22)10-19-15-6-2-4-8-17(15)20(24)18-9-5-3-7-16(18)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,25,26,29)(H,27,28,30)/t19?,20?,24-/m0/s1.
What are the key properties of (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
(15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 58594231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).