N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C23H31N5OS — CID 126509596

IUPACN-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C23H31N5OS/c1-16(2)12-18(13-17-14-24-20-7-5-4-6-19(17)20)26-22(29)21-15-25-23(30-21)28-10-8-27(3)9-11-28/h4-7,14-16,18,24H,8-13H2,1-3H3,(H,26,29)
InChIKeyGAZATDQSYVVXHT-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.76
Rot. Bonds7

About N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 126509596) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID126509596
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC NameN-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C23H31N5OS/c1-16(2)12-18(13-17-14-24-20-7-5-4-6-19(17)20)26-22(29)21-15-25-23(30-21)28-10-8-27(3)9-11-28/h4-7,14-16,18,24H,8-13H2,1-3H3,(H,26,29)
InChIKeyGAZATDQSYVVXHT-UHFFFAOYSA-N
XLogP3.76
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 126509596) is N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CC(C)CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is GAZATDQSYVVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-16(2)12-18(13-17-14-24-20-7-5-4-6-19(17)20)26-22(29)21-15-25-23(30-21)28-10-8-27(3)9-11-28/h4-7,14-16,18,24H,8-13H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126509596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).