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

C22H26N6OS — CID 90646797

IUPAC2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C22H26N6OS/c1-15-20(21(24)29)30-22(26-15)28-10-8-27(9-11-28)7-3-2-4-17-14-25-19-6-5-16(13-23)12-18(17)19/h5-6,12,14,25H,2-4,7-11H2,1H3,(H2,24,29)
InChIKeySBBCYQACISWEBJ-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.05
Rot. Bonds7

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

2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 90646797) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID90646797
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O
InChIInChI=1S/C22H26N6OS/c1-15-20(21(24)29)30-22(26-15)28-10-8-27(9-11-28)7-3-2-4-17-14-25-19-6-5-16(13-23)12-18(17)19/h5-6,12,14,25H,2-4,7-11H2,1H3,(H2,24,29)
InChIKeySBBCYQACISWEBJ-UHFFFAOYSA-N
XLogP3.05
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 90646797) is 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)sc1C(N)=O.
What is the InChIKey of 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SBBCYQACISWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-15-20(21(24)29)30-22(26-15)28-10-8-27(9-11-28)7-3-2-4-17-14-25-19-6-5-16(13-23)12-18(17)19/h5-6,12,14,25H,2-4,7-11H2,1H3,(H2,24,29).
What are the key properties of 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).