[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H19FN4O3S2 — CID 119696003

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C16H19FN4O3S2/c17-12-2-4-13(5-3-12)26(23,24)21-7-1-6-20(8-9-21)16(22)14-11-25-15(10-18)19-14/h2-5,11H,1,6-10,18H2
InChIKeyUIANIDYNHVKFMW-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.28
Rot. Bonds4

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 119696003) has the molecular formula C16H19FN4O3S2 and a molecular weight of 398.49 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID119696003
Molecular FormulaC16H19FN4O3S2
Molecular Weight398.49 g/mol
Exact Mass398.09
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C16H19FN4O3S2/c17-12-2-4-13(5-3-12)26(23,24)21-7-1-6-20(8-9-21)16(22)14-11-25-15(10-18)19-14/h2-5,11H,1,6-10,18H2
InChIKeyUIANIDYNHVKFMW-UHFFFAOYSA-N
XLogP1.28
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119748140
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 119798418
(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 35605837
(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 24596233
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758493
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 119696003) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is NCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is UIANIDYNHVKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S2/c17-12-2-4-13(5-3-12)26(23,24)21-7-1-6-20(8-9-21)16(22)14-11-25-15(10-18)19-14/h2-5,11H,1,6-10,18H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119696003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).