N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C19H23N3OS — CID 119270229

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)C1CC2CCCCC2N1
InChIInChI=1S/C19H23N3OS/c23-18(17-11-14-8-4-5-9-16(14)21-17)22-19-20-12-15(24-19)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2,(H,20,22,23)
InChIKeyNKSDJGRYDTWEEL-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.59
Rot. Bonds4

About N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119270229) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119270229
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)C1CC2CCCCC2N1
InChIInChI=1S/C19H23N3OS/c23-18(17-11-14-8-4-5-9-16(14)21-17)22-19-20-12-15(24-19)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2,(H,20,22,23)
InChIKeyNKSDJGRYDTWEEL-UHFFFAOYSA-N
XLogP3.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(5-benzyl-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 9171281
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
N-(5-benzyl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 118726195
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-(5-benzyl-1,3-thiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
CID 126767380
N-(5-benzyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 126770563
N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide
CID 126766658
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119305780
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
N-(2-anilino-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119297524

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119270229) is N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1ncc(Cc2ccccc2)s1)C1CC2CCCCC2N1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is NKSDJGRYDTWEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-18(17-11-14-8-4-5-9-16(14)21-17)22-19-20-12-15(24-19)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,16-17,21H,4-5,8-11H2,(H,20,22,23).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119270229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).