2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole

C27H32ClN7S — CID 24762112

IUPAC2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCN(c3cc4c(cc3Cl)nc(-c3ccncc3)n4CCCN3CCCC3)CC2)n1
InChIInChI=1S/C27H32ClN7S/c1-20-19-36-27(30-20)34-15-13-33(14-16-34)24-18-25-23(17-22(24)28)31-26(21-5-7-29-8-6-21)35(25)12-4-11-32-9-2-3-10-32/h5-8,17-19H,2-4,9-16H2,1H3
InChIKeyTVWVLPJZWMVIIW-UHFFFAOYSA-N
MW522.12 g/mol
LogP5.33
Rot. Bonds7

About 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole

2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole (PubChem CID 24762112) has the molecular formula C27H32ClN7S and a molecular weight of 522.12 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole
PubChem CID24762112
Molecular FormulaC27H32ClN7S
Molecular Weight522.12 g/mol
Exact Mass521.21
IUPAC Name2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCN(c3cc4c(cc3Cl)nc(-c3ccncc3)n4CCCN3CCCC3)CC2)n1
InChIInChI=1S/C27H32ClN7S/c1-20-19-36-27(30-20)34-15-13-33(14-16-34)24-18-25-23(17-22(24)28)31-26(21-5-7-29-8-6-21)35(25)12-4-11-32-9-2-3-10-32/h5-8,17-19H,2-4,9-16H2,1H3
InChIKeyTVWVLPJZWMVIIW-UHFFFAOYSA-N
XLogP5.33
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.12
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole (CID 24762112) is 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCN(c3cc4c(cc3Cl)nc(-c3ccncc3)n4CCCN3CCCC3)CC2)n1.
What is the InChIKey of 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is TVWVLPJZWMVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7S/c1-20-19-36-27(30-20)34-15-13-33(14-16-34)24-18-25-23(17-22(24)28)31-26(21-5-7-29-8-6-21)35(25)12-4-11-32-9-2-3-10-32/h5-8,17-19H,2-4,9-16H2,1H3.
What are the key properties of 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole?
2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 522.12 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-pyridin-4-yl-3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]piperazin-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 24762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).