[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate

C21H24N4O3S — CID 130442600

IUPAC[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)Oc2cnc(-c3ccc4[nH]ccc4c3)s2)C1
InChIInChI=1S/C21H24N4O3S/c1-3-18(26)24-15-5-6-16(11-15)25(2)21(27)28-19-12-23-20(29-19)14-4-7-17-13(10-14)8-9-22-17/h4,7-10,12,15-16,22H,3,5-6,11H2,1-2H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyLSXNVCBATDOHSR-JKSUJKDBSA-N
MW412.52 g/mol
LogP4.17
Rot. Bonds5

About [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate

[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate (PubChem CID 130442600) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate.

Molecular Properties

Compound Name[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate
PubChem CID130442600
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)Oc2cnc(-c3ccc4[nH]ccc4c3)s2)C1
InChIInChI=1S/C21H24N4O3S/c1-3-18(26)24-15-5-6-16(11-15)25(2)21(27)28-19-12-23-20(29-19)14-4-7-17-13(10-14)8-9-22-17/h4,7-10,12,15-16,22H,3,5-6,11H2,1-2H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyLSXNVCBATDOHSR-JKSUJKDBSA-N
XLogP4.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate?
The IUPAC name of [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate (CID 130442600) is [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate.
What is the SMILES notation for [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate?
The canonical SMILES for [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate is CCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)Oc2cnc(-c3ccc4[nH]ccc4c3)s2)C1.
What is the InChIKey of [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate?
The InChIKey is LSXNVCBATDOHSR-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-18(26)24-15-5-6-16(11-15)25(2)21(27)28-19-12-23-20(29-19)14-4-7-17-13(10-14)8-9-22-17/h4,7-10,12,15-16,22H,3,5-6,11H2,1-2H3,(H,24,26)/t15-,16+/m0/s1.
What are the key properties of [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate?
[2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate has a molecular weight of 412.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-5-yl)-1,3-thiazol-5-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate is sourced from PubChem (CID 130442600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).