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

C18H22N4O2S — CID 119710646

IUPAC[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3csc(CN)n3)CC2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-4-2-5-14(10-13)17(23)21-6-3-7-22(9-8-21)18(24)15-12-25-16(11-19)20-15/h2,4-5,10,12H,3,6-9,11,19H2,1H3
InChIKeyPSABEZWFQSUWOS-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.90
Rot. Bonds3

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

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 119710646) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID119710646
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3csc(CN)n3)CC2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-4-2-5-14(10-13)17(23)21-6-3-7-22(9-8-21)18(24)15-12-25-16(11-19)20-15/h2,4-5,10,12H,3,6-9,11,19H2,1H3
InChIKeyPSABEZWFQSUWOS-UHFFFAOYSA-N
XLogP1.90
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.90
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-methylphenyl)methanone;hydrochloride
CID 119708708
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 55564448
4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765353
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 119710424
[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]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
2-(aminomethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119759911
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119748140
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879941

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 119710646) is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3csc(CN)n3)CC2)c1.
What is the InChIKey of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is PSABEZWFQSUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-4-2-5-14(10-13)17(23)21-6-3-7-22(9-8-21)18(24)15-12-25-16(11-19)20-15/h2,4-5,10,12H,3,6-9,11,19H2,1H3.
What are the key properties of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 358.47 g/mol, XLogP of 1.90, 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]-(3-methylphenyl)methanone is sourced from PubChem (CID 119710646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).