[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone

C17H19ClN4O2S — CID 119747808

IUPAC[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
SMILESNCc1nc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C17H19ClN4O2S/c18-13-4-2-12(3-5-13)16(23)21-6-1-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h2-5,11H,1,6-10,19H2
InChIKeyCBQNBVZQIZFDFW-UHFFFAOYSA-N
MW378.89 g/mol
LogP2.24
Rot. Bonds3

About [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone (PubChem CID 119747808) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
PubChem CID119747808
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
SMILESNCc1nc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C17H19ClN4O2S/c18-13-4-2-12(3-5-13)16(23)21-6-1-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h2-5,11H,1,6-10,19H2
InChIKeyCBQNBVZQIZFDFW-UHFFFAOYSA-N
XLogP2.24
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone;hydrochloride
CID 119729984
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 119710424
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 119829101
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641393
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119748140
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
[2-(aminomethyl)-1,3-thiazol-4-yl]-(8-azaspiro[4.5]decan-8-yl)methanone
CID 66379254
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 119755496

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone (CID 119747808) is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone is NCc1nc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cs1.
What is the InChIKey of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is CBQNBVZQIZFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c18-13-4-2-12(3-5-13)16(23)21-6-1-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h2-5,11H,1,6-10,19H2.
What are the key properties of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 378.89 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 119747808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).