4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C19H22N4OS — CID 31118847

IUPAC4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nc(CC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C19H22N4OS/c1-15-21-18(14-25-15)11-19(24)23-8-2-7-22(9-10-23)13-17-5-3-16(12-20)4-6-17/h3-6,14H,2,7-11,13H2,1H3
InChIKeySVXXRSNYHYFSPP-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.60
Rot. Bonds4

About 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31118847) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31118847
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nc(CC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C19H22N4OS/c1-15-21-18(14-25-15)11-19(24)23-8-2-7-22(9-10-23)13-17-5-3-16(12-20)4-6-17/h3-6,14H,2,7-11,13H2,1H3
InChIKeySVXXRSNYHYFSPP-UHFFFAOYSA-N
XLogP2.60
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 38137483
N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 31342747
2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 137342741
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 78873841
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 167795930
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31118847) is 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1nc(CC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cs1.
What is the InChIKey of 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is SVXXRSNYHYFSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-15-21-18(14-25-15)11-19(24)23-8-2-7-22(9-10-23)13-17-5-3-16(12-20)4-6-17/h3-6,14H,2,7-11,13H2,1H3.
What are the key properties of 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 354.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31118847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).