[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone

C22H20ClN5OS — CID 86885094

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2Cl)n1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H20ClN5OS/c23-16-7-2-1-6-15(16)20-24-19(14-30-20)21(29)27-10-5-11-28(13-12-27)22-25-17-8-3-4-9-18(17)26-22/h1-4,6-9,14H,5,10-13H2,(H,25,26)
InChIKeyZWRPZQPAKKINSN-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.69
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 86885094) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID86885094
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2Cl)n1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H20ClN5OS/c23-16-7-2-1-6-15(16)20-24-19(14-30-20)21(29)27-10-5-11-28(13-12-27)22-25-17-8-3-4-9-18(17)26-22/h1-4,6-9,14H,5,10-13H2,(H,25,26)
InChIKeyZWRPZQPAKKINSN-UHFFFAOYSA-N
XLogP4.69
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401434
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 71910755
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 86901638
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone (CID 86885094) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccccc2Cl)n1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is ZWRPZQPAKKINSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c23-16-7-2-1-6-15(16)20-24-19(14-30-20)21(29)27-10-5-11-28(13-12-27)22-25-17-8-3-4-9-18(17)26-22/h1-4,6-9,14H,5,10-13H2,(H,25,26).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 437.96 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 86885094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).