1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine

C19H24ClN5O2S — CID 159236022

IUPAC1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
SMILESCCCS(O)(O)NC1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1
InChIInChI=1S/C19H24ClN5O2S/c1-3-8-28(26,27)23-13-11-25(12-13)18-9-14(15(20)10-21-18)19-22-16-6-4-5-7-17(16)24(19)2/h4-7,9-10,13,23,26-27H,3,8,11-12H2,1-2H3
InChIKeyCQPXUJREEXSXAK-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.14
Rot. Bonds6

About 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine

1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine (PubChem CID 159236022) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine.

Molecular Properties

Compound Name1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
PubChem CID159236022
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
SMILESCCCS(O)(O)NC1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1
InChIInChI=1S/C19H24ClN5O2S/c1-3-8-28(26,27)23-13-11-25(12-13)18-9-14(15(20)10-21-18)19-22-16-6-4-5-7-17(16)24(19)2/h4-7,9-10,13,23,26-27H,3,8,11-12H2,1-2H3
InChIKeyCQPXUJREEXSXAK-UHFFFAOYSA-N
XLogP4.14
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-[5-chloro-2-(4-prop-1-en-2-ylpiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988569
[(3S,4S)-1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 67988720
2-[5-chloro-2-(3-methylpiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 123584150
2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971565
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
1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 67971928
2-[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971570
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 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine?
The IUPAC name of 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine (CID 159236022) is 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine.
What is the SMILES notation for 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine?
The canonical SMILES for 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine is CCCS(O)(O)NC1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1.
What is the InChIKey of 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine?
The InChIKey is CQPXUJREEXSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-3-8-28(26,27)23-13-11-25(12-13)18-9-14(15(20)10-21-18)19-22-16-6-4-5-7-17(16)24(19)2/h4-7,9-10,13,23,26-27H,3,8,11-12H2,1-2H3.
What are the key properties of 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine?
1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine has a molecular weight of 421.95 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine is sourced from PubChem (CID 159236022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).