6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide

C24H32N4OS2 — CID 167262784

IUPAC6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide
SMILESCCNC(=O)c1cc2cc(-c3cnc(C4CCCCC4)s3)c(SNC(C)(C)C)cc2[nH]1
InChIInChI=1S/C24H32N4OS2/c1-5-25-22(29)19-12-16-11-17(20(13-18(16)27-19)31-28-24(2,3)4)21-14-26-23(30-21)15-9-7-6-8-10-15/h11-15,27-28H,5-10H2,1-4H3,(H,25,29)
InChIKeyGBADXVBBVBGWJT-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.48
Rot. Bonds6

About 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide

6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide (PubChem CID 167262784) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide
PubChem CID167262784
Molecular FormulaC24H32N4OS2
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide
SMILESCCNC(=O)c1cc2cc(-c3cnc(C4CCCCC4)s3)c(SNC(C)(C)C)cc2[nH]1
InChIInChI=1S/C24H32N4OS2/c1-5-25-22(29)19-12-16-11-17(20(13-18(16)27-19)31-28-24(2,3)4)21-14-26-23(30-21)15-9-7-6-8-10-15/h11-15,27-28H,5-10H2,1-4H3,(H,25,29)
InChIKeyGBADXVBBVBGWJT-UHFFFAOYSA-N
XLogP6.48
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide (CID 167262784) is 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide is CCNC(=O)c1cc2cc(-c3cnc(C4CCCCC4)s3)c(SNC(C)(C)C)cc2[nH]1.
What is the InChIKey of 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is GBADXVBBVBGWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-5-25-22(29)19-12-16-11-17(20(13-18(16)27-19)31-28-24(2,3)4)21-14-26-23(30-21)15-9-7-6-8-10-15/h11-15,27-28H,5-10H2,1-4H3,(H,25,29).
What are the key properties of 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide?
6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 456.68 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)sulfanyl-5-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167262784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).