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

C16H20N4O3S2 — CID 119748140

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cs1
InChIInChI=1S/C16H20N4O3S2/c17-11-15-18-14(12-24-15)16(21)19-7-4-8-20(10-9-19)25(22,23)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,17H2
InChIKeyDRRYKPQYLDDPSZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.14
Rot. Bonds4

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119748140) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
PubChem CID119748140
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cs1
InChIInChI=1S/C16H20N4O3S2/c17-11-15-18-14(12-24-15)16(21)19-7-4-8-20(10-9-19)25(22,23)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,17H2
InChIKeyDRRYKPQYLDDPSZ-UHFFFAOYSA-N
XLogP1.14
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 119710424
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[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
[2-(aminomethyl)-1,3-thiazol-4-yl]-(8-azaspiro[4.5]decan-8-yl)methanone
CID 66379254
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834689
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone (CID 119748140) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone is NCc1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DRRYKPQYLDDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c17-11-15-18-14(12-24-15)16(21)19-7-4-8-20(10-9-19)25(22,23)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,17H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 380.50 g/mol, XLogP of 1.14, 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-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119748140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).