[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone

C19H26N4O3 — CID 74236011

IUPAC[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2nc(CO)[nH]c2c1)N1CCN([C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O3/c24-12-18-20-14-6-5-13(11-15(14)21-18)19(26)23-9-7-22(8-10-23)16-3-1-2-4-17(16)25/h5-6,11,16-17,24-25H,1-4,7-10,12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyFQVGIRHYPSSASN-IRXDYDNUSA-N
MW358.44 g/mol
LogP1.12
Rot. Bonds3

About [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone

[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 74236011) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID74236011
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2nc(CO)[nH]c2c1)N1CCN([C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C19H26N4O3/c24-12-18-20-14-6-5-13(11-15(14)21-18)19(26)23-9-7-22(8-10-23)16-3-1-2-4-17(16)25/h5-6,11,16-17,24-25H,1-4,7-10,12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyFQVGIRHYPSSASN-IRXDYDNUSA-N
XLogP1.12
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone with MolForge

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Related Compounds

5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 167868688
[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70771527
[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 95816737
1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344
(1,2-dimethylbenzimidazol-5-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759028
[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110814520
1-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-one
CID 135163730
9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56908215
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500781
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone (CID 74236011) is [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone is O=C(c1ccc2nc(CO)[nH]c2c1)N1CCN([C@H]2CCCC[C@@H]2O)CC1.
What is the InChIKey of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is FQVGIRHYPSSASN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N4O3/c24-12-18-20-14-6-5-13(11-15(14)21-18)19(26)23-9-7-22(8-10-23)16-3-1-2-4-17(16)25/h5-6,11,16-17,24-25H,1-4,7-10,12H2,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone?
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 74236011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).