(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide

C17H24N4O4S — CID 124943564

IUPAC(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CCN1
InChIInChI=1S/C17H24N4O4S/c1-18-16(22)15-12-20(9-7-19-15)17(23)13-5-4-6-14(11-13)21-8-2-3-10-26(21,24)25/h4-6,11,15,19H,2-3,7-10,12H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyBDNNKMKWQVHLHP-HNNXBMFYSA-N
MW380.47 g/mol
LogP-0.22
Rot. Bonds3

About (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide

(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide (PubChem CID 124943564) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide
PubChem CID124943564
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CCN1
InChIInChI=1S/C17H24N4O4S/c1-18-16(22)15-12-20(9-7-19-15)17(23)13-5-4-6-14(11-13)21-8-2-3-10-26(21,24)25/h4-6,11,15,19H,2-3,7-10,12H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyBDNNKMKWQVHLHP-HNNXBMFYSA-N
XLogP-0.22
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120998010
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55815500
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 92893031
N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481760

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide (CID 124943564) is (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)CCN1.
What is the InChIKey of (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is BDNNKMKWQVHLHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-18-16(22)15-12-20(9-7-19-15)17(23)13-5-4-6-14(11-13)21-8-2-3-10-26(21,24)25/h4-6,11,15,19H,2-3,7-10,12H2,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide?
(2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 124943564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).