1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one

C23H27ClN6O — CID 67971123

IUPAC1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one
SMILESCn1c(-c2cc(N3CCC(N4CCNC(=O)CC4)CC3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C23H27ClN6O/c1-28-20-5-3-2-4-19(20)27-23(28)17-14-21(26-15-18(17)24)30-10-6-16(7-11-30)29-12-8-22(31)25-9-13-29/h2-5,14-16H,6-13H2,1H3,(H,25,31)
InChIKeyGLKGFEVZGXQPMA-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.08
Rot. Bonds3

About 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one

1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one (PubChem CID 67971123) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one
PubChem CID67971123
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one
SMILESCn1c(-c2cc(N3CCC(N4CCNC(=O)CC4)CC3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C23H27ClN6O/c1-28-20-5-3-2-4-19(20)27-23(28)17-14-21(26-15-18(17)24)30-10-6-16(7-11-30)29-12-8-22(31)25-9-13-29/h2-5,14-16H,6-13H2,1H3,(H,25,31)
InChIKeyGLKGFEVZGXQPMA-UHFFFAOYSA-N
XLogP3.08
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]piperazine-2,3-dione
CID 67971818
3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123191728
2-[5-chloro-2-(5-methylidene-1,4-diazepan-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988594
2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971565
2-[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971570
2-[5-chloro-2-(3-methylpiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 123584150
2-[5-chloro-2-(4-prop-1-en-2-ylpiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988569
1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 67971928
(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(methyl)-λ4-sulfanyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 162144867
[(3S,4S)-1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 67988720
1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
CID 159236022
1-[1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-3-methylurea
CID 67971597

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one (CID 67971123) is 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one is Cn1c(-c2cc(N3CCC(N4CCNC(=O)CC4)CC3)ncc2Cl)nc2ccccc21.
What is the InChIKey of 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is GLKGFEVZGXQPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-28-20-5-3-2-4-19(20)27-23(28)17-14-21(26-15-18(17)24)30-10-6-16(7-11-30)29-12-8-22(31)25-9-13-29/h2-5,14-16H,6-13H2,1H3,(H,25,31).
What are the key properties of 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one?
1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 438.96 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 67971123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).