3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile

C14H12ClN3O2S — CID 133385513

IUPAC3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C14H12ClN3O2S/c15-13-10(7-16)14(21-18-13)17-8-9-3-1-4-11-12(9)20-6-2-5-19-11/h1,3-4,17H,2,5-6,8H2
InChIKeyWWLDPMRNPSDWPN-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.44
Rot. Bonds3

About 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 133385513) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID133385513
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C14H12ClN3O2S/c15-13-10(7-16)14(21-18-13)17-8-9-3-1-4-11-12(9)20-6-2-5-19-11/h1,3-4,17H,2,5-6,8H2
InChIKeyWWLDPMRNPSDWPN-UHFFFAOYSA-N
XLogP3.44
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile
CID 56809113
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
CID 133385609
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 133346588
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 133385680
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile (CID 133385513) is 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCc1cccc2c1OCCCO2.
What is the InChIKey of 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is WWLDPMRNPSDWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-13-10(7-16)14(21-18-13)17-8-9-3-1-4-11-12(9)20-6-2-5-19-11/h1,3-4,17H,2,5-6,8H2.
What are the key properties of 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 321.79 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133385513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).