1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile

C17H24N4OS — CID 56819720

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCc1csc(N2CCCN(C(=O)C3(C#N)CCCCC3)CC2)n1
InChIInChI=1S/C17H24N4OS/c1-14-12-23-16(19-14)21-9-5-8-20(10-11-21)15(22)17(13-18)6-3-2-4-7-17/h12H,2-11H2,1H3
InChIKeySXLUOUGQFVAACP-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.96
Rot. Bonds2

About 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 56819720) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID56819720
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCc1csc(N2CCCN(C(=O)C3(C#N)CCCCC3)CC2)n1
InChIInChI=1S/C17H24N4OS/c1-14-12-23-16(19-14)21-9-5-8-20(10-11-21)15(22)17(13-18)6-3-2-4-7-17/h12H,2-11H2,1H3
InChIKeySXLUOUGQFVAACP-UHFFFAOYSA-N
XLogP2.96
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 35165637
1-[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile
CID 53606980
1-[4-(1,3-Thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile
CID 53609421
1-[4-(4-Methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclopentane-1-carbonitrile
CID 56819300
1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
CID 56819709
[4-[4-(Azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone
CID 53158607
1-{4-[4-(1-Azepanylmethyl)-1,3-thiazol-2-yl]piperazino}-3,3-dimethyl-1-butanone
CID 53158734
1-[3-[4-(4-Methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 53535596
Cyclohexyl-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]methanone
CID 56028154
1-[3-[4-(4-Methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 56028290
1-cyano-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]cyclohexane-1-carboxamide
CID 56791003
(4-Butylcyclohexyl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 60443325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile (CID 56819720) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile is Cc1csc(N2CCCN(C(=O)C3(C#N)CCCCC3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is SXLUOUGQFVAACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-14-12-23-16(19-14)21-9-5-8-20(10-11-21)15(22)17(13-18)6-3-2-4-7-17/h12H,2-11H2,1H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 332.47 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 56819720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).