[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

C15H18Cl3N3OS — CID 119416065

IUPAC[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1csc(-c2cccc(Cl)c2)n1)N1CCCNCC1
InChIInChI=1S/C15H16ClN3OS.2ClH/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19;;/h1,3-4,9-10,17H,2,5-8H2;2*1H
InChIKeyRSUWFMPLIRZTAV-UHFFFAOYSA-N
MW394.76 g/mol
LogP3.74
Rot. Bonds2

About [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119416065) has the molecular formula C15H18Cl3N3OS and a molecular weight of 394.76 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119416065
Molecular FormulaC15H18Cl3N3OS
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1csc(-c2cccc(Cl)c2)n1)N1CCCNCC1
InChIInChI=1S/C15H16ClN3OS.2ClH/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19;;/h1,3-4,9-10,17H,2,5-8H2;2*1H
InChIKeyRSUWFMPLIRZTAV-UHFFFAOYSA-N
XLogP3.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561577
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
1,4-diazepan-1-yl-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone
CID 119418759
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401434
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490176
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119623241
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 78845987
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117917
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400371
[2-(furan-2-yl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
CID 82515785
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119416065) is [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1csc(-c2cccc(Cl)c2)n1)N1CCCNCC1.
What is the InChIKey of [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is RSUWFMPLIRZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS.2ClH/c16-12-4-1-3-11(9-12)14-18-13(10-21-14)15(20)19-7-2-5-17-6-8-19;;/h1,3-4,9-10,17H,2,5-8H2;2*1H.
What are the key properties of [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 394.76 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119416065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).