3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile

C13H14ClN5S2 — CID 133276178

IUPAC3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C13H14ClN5S2/c14-12-11(6-15)13(21-17-12)19-3-1-2-18(4-5-19)7-10-8-20-9-16-10/h8-9H,1-5,7H2
InChIKeyOOLBCEGWKDZXJW-UHFFFAOYSA-N
MW339.88 g/mol
LogP2.84
Rot. Bonds3

About 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 133276178) has the molecular formula C13H14ClN5S2 and a molecular weight of 339.88 g/mol. Its IUPAC name is 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID133276178
Molecular FormulaC13H14ClN5S2
Molecular Weight339.88 g/mol
Exact Mass339.04
IUPAC Name3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C13H14ClN5S2/c14-12-11(6-15)13(21-17-12)19-3-1-2-18(4-5-19)7-10-8-20-9-16-10/h8-9H,1-5,7H2
InChIKeyOOLBCEGWKDZXJW-UHFFFAOYSA-N
XLogP2.84
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.88
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252
4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 91660988
4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276196
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
3-chloro-5-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133390666
3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
CID 47279516
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 56819264
3-chloro-5-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133349632
3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133363067
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133276246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile (CID 133276178) is 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is OOLBCEGWKDZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5S2/c14-12-11(6-15)13(21-17-12)19-3-1-2-18(4-5-19)7-10-8-20-9-16-10/h8-9H,1-5,7H2.
What are the key properties of 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 339.88 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133276178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).