[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone

C24H22N4O2S — CID 46880812

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H22N4O2S/c1-16-14-27(23(29)19-5-3-18(4-6-19)22-13-25-15-31-22)10-11-28(16)24(30)20-7-2-17-8-9-26-21(17)12-20/h2-9,12-13,15-16,26H,10-11,14H2,1H3/t16-/m0/s1
InChIKeyORTRFLDHPXAUHU-INIZCTEOSA-N
MW430.53 g/mol
LogP4.28
Rot. Bonds3

About [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone (PubChem CID 46880812) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone
PubChem CID46880812
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H22N4O2S/c1-16-14-27(23(29)19-5-3-18(4-6-19)22-13-25-15-31-22)10-11-28(16)24(30)20-7-2-17-8-9-26-21(17)12-20/h2-9,12-13,15-16,26H,10-11,14H2,1H3/t16-/m0/s1
InChIKeyORTRFLDHPXAUHU-INIZCTEOSA-N
XLogP4.28
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone (CID 46880812) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone is C[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone?
The InChIKey is ORTRFLDHPXAUHU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-14-27(23(29)19-5-3-18(4-6-19)22-13-25-15-31-22)10-11-28(16)24(30)20-7-2-17-8-9-26-21(17)12-20/h2-9,12-13,15-16,26H,10-11,14H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone has a molecular weight of 430.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 46880812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).