N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C33H41FN6O4S — CID 140894988

IUPACN-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(N(Cc3ccc(C(=O)NN)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C33H41FN6O4S/c1-24-19-37(20-25(2)39(24)22-26-6-4-3-5-7-26)21-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+
InChIKeyPUPFIOGRCJVRKV-PLQXJYEYSA-N
MW636.79 g/mol
LogP3.38
Rot. Bonds8

About N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894988) has the molecular formula C33H41FN6O4S and a molecular weight of 636.79 g/mol. Its IUPAC name is N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID140894988
Molecular FormulaC33H41FN6O4S
Molecular Weight636.79 g/mol
Exact Mass636.29
IUPAC NameN-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(N(Cc3ccc(C(=O)NN)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C33H41FN6O4S/c1-24-19-37(20-25(2)39(24)22-26-6-4-3-5-7-26)21-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+
InChIKeyPUPFIOGRCJVRKV-PLQXJYEYSA-N
XLogP3.38
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,9aS)-N-(4-acetylphenyl)-6-(benzylsulfonylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 60035590
4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide
CID 67038552
(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 91108268
N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
CID 126506113
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
CID 126506828
N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
CID 126506884
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide
CID 126507293
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide
CID 134584068
2-[4-(diethylamino)phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584075
N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584181
N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584267
N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
CID 134584339

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894988) is N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is C[C@@H]1CN(Cc2ccc(N(Cc3ccc(C(=O)NN)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is PUPFIOGRCJVRKV-PLQXJYEYSA-N. The full InChI is InChI=1S/C33H41FN6O4S/c1-24-19-37(20-25(2)39(24)22-26-6-4-3-5-7-26)21-27-8-12-30(13-9-27)40(33(42)38-14-16-45(43,44)17-15-38)23-29-11-10-28(18-31(29)34)32(41)36-35/h3-13,18,24-25H,14-17,19-23,35H2,1-2H3,(H,36,41)/t24-,25+.
What are the key properties of N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 636.79 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).