(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

C19H22ClN5O2S — CID 162144867

IUPAC(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
SMILESCn1c(-c2cc(N3C[C@@H]4C(NS(C)(O)O)[C@@H]4C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C19H22ClN5O2S/c1-24-16-6-4-3-5-15(16)22-19(24)11-7-17(21-8-14(11)20)25-9-12-13(10-25)18(12)23-28(2,26)27/h3-8,12-13,18,23,26-27H,9-10H2,1-2H3/t12-,13+,18?
InChIKeyOZVXYWDQDDHJMD-NCNPBXTDSA-N
MW419.94 g/mol
LogP3.61
Rot. Bonds4

About (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

(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 (PubChem CID 162144867) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162144867
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name(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
SMILESCn1c(-c2cc(N3C[C@@H]4C(NS(C)(O)O)[C@@H]4C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C19H22ClN5O2S/c1-24-16-6-4-3-5-15(16)22-19(24)11-7-17(21-8-14(11)20)25-9-12-13(10-25)18(12)23-28(2,26)27/h3-8,12-13,18,23,26-27H,9-10H2,1-2H3/t12-,13+,18?
InChIKeyOZVXYWDQDDHJMD-NCNPBXTDSA-N
XLogP3.61
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
CID 159236022
tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 67988638
2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971565
2-[5-chloro-2-(4-prop-1-en-2-ylpiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988569
2-[5-chloro-2-(3-methylpiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 123584150
2-[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971570
[(3S,4S)-1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 67988720
1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 67971928
2-[5-chloro-2-(5-methylidene-1,4-diazepan-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988594
3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123191728
1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]piperazine-2,3-dione
CID 67971818
1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one
CID 67971123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(-c2cc(N3C[C@@H]4C(NS(C)(O)O)[C@@H]4C3)ncc2Cl)nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is OZVXYWDQDDHJMD-NCNPBXTDSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-24-16-6-4-3-5-15(16)22-19(24)11-7-17(21-8-14(11)20)25-9-12-13(10-25)18(12)23-28(2,26)27/h3-8,12-13,18,23,26-27H,9-10H2,1-2H3/t12-,13+,18?.
What are the key properties of (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?
(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 has a molecular weight of 419.94 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162144867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).