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

C17H19FN4O2S — CID 119710424

IUPAC[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESNCc1nc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cs1
InChIInChI=1S/C17H19FN4O2S/c18-13-5-2-1-4-12(13)16(23)21-6-3-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h1-2,4-5,11H,3,6-10,19H2
InChIKeyRFTIRKVMJHAFCK-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.73
Rot. Bonds3

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

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 119710424) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID119710424
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESNCc1nc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cs1
InChIInChI=1S/C17H19FN4O2S/c18-13-5-2-1-4-12(13)16(23)21-6-3-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h1-2,4-5,11H,3,6-10,19H2
InChIKeyRFTIRKVMJHAFCK-UHFFFAOYSA-N
XLogP1.73
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119748140
2-(aminomethyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119684716
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119828205
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 119710424) is [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is NCc1nc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cs1.
What is the InChIKey of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is RFTIRKVMJHAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c18-13-5-2-1-4-12(13)16(23)21-6-3-7-22(9-8-21)17(24)14-11-25-15(10-19)20-14/h1-2,4-5,11H,3,6-10,19H2.
What are the key properties of [4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 362.43 g/mol, XLogP of 1.73, 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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 119710424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).