(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone

C21H35N5O — CID 42240876

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H35N5O/c27-21(20-17-26(23-22-20)16-18-8-3-1-4-9-18)25-13-7-12-24(14-15-25)19-10-5-2-6-11-19/h17-19H,1-16H2
InChIKeyCGHKNAVELUWVRB-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.34
Rot. Bonds4

About (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone (PubChem CID 42240876) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
PubChem CID42240876
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H35N5O/c27-21(20-17-26(23-22-20)16-18-8-3-1-4-9-18)25-13-7-12-24(14-15-25)19-10-5-2-6-11-19/h17-19H,1-16H2
InChIKeyCGHKNAVELUWVRB-UHFFFAOYSA-N
XLogP3.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclohexylmethyl)triazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 24791999
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
[1-(cyclohexylmethyl)triazol-4-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 25491092
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42191605
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
CID 56885530
4-[1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carbonyl]piperazine-1-sulfonamide
CID 95203259
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
1-(cyclopentylmethyl)-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 163349645

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone (CID 42240876) is (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone is O=C(c1cn(CC2CCCCC2)nn1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The InChIKey is CGHKNAVELUWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c27-21(20-17-26(23-22-20)16-18-8-3-1-4-9-18)25-13-7-12-24(14-15-25)19-10-5-2-6-11-19/h17-19H,1-16H2.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone has a molecular weight of 373.55 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 42240876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).