2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H24N6OS — CID 90646798

IUPAC2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C21H24N6OS/c1-14-19(20(23)28)29-21(25-14)27-9-7-26(8-10-27)6-2-3-16-13-24-18-5-4-15(12-22)11-17(16)18/h4-5,11,13,24H,2-3,6-10H2,1H3,(H2,23,28)
InChIKeyNVOVKWPHJVDZCS-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 90646798) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID90646798
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C21H24N6OS/c1-14-19(20(23)28)29-21(25-14)27-9-7-26(8-10-27)6-2-3-16-13-24-18-5-4-15(12-22)11-17(16)18/h4-5,11,13,24H,2-3,6-10H2,1H3,(H2,23,28)
InChIKeyNVOVKWPHJVDZCS-UHFFFAOYSA-N
XLogP2.66
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 90646798) is 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O.
What is the InChIKey of 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NVOVKWPHJVDZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-14-19(20(23)28)29-21(25-14)27-9-7-26(8-10-27)6-2-3-16-13-24-18-5-4-15(12-22)11-17(16)18/h4-5,11,13,24H,2-3,6-10H2,1H3,(H2,23,28).
What are the key properties of 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).