(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide

C30H34N4O4S — CID 71588885

IUPAC(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C30H34N4O4S/c1-21-4-11-26(33-30(36)28-3-2-14-31-28)19-27(21)23-7-9-24(10-8-23)29(35)32-25-12-5-22(6-13-25)20-34-15-17-39(37,38)18-16-34/h4-13,19,28,31H,2-3,14-18,20H2,1H3,(H,32,35)(H,33,36)/t28-/m0/s1
InChIKeyPIXABPIOZSNTJO-NDEPHWFRSA-N
MW546.69 g/mol
LogP3.84
Rot. Bonds7

About (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide

(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide (PubChem CID 71588885) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
PubChem CID71588885
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C30H34N4O4S/c1-21-4-11-26(33-30(36)28-3-2-14-31-28)19-27(21)23-7-9-24(10-8-23)29(35)32-25-12-5-22(6-13-25)20-34-15-17-39(37,38)18-16-34/h4-13,19,28,31H,2-3,14-18,20H2,1H3,(H,32,35)(H,33,36)/t28-/m0/s1
InChIKeyPIXABPIOZSNTJO-NDEPHWFRSA-N
XLogP3.84
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 59822356
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
CID 59450076
4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588921
(2R)-N-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-2-carboxamide
CID 95376963
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-(5-amino-2-methylphenyl)benzamide
CID 68867201
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
CID 91180812
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
N-[4-(cyclopropylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 43233974

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide (CID 71588885) is (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1.
What is the InChIKey of (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide?
The InChIKey is PIXABPIOZSNTJO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-21-4-11-26(33-30(36)28-3-2-14-31-28)19-27(21)23-7-9-24(10-8-23)29(35)32-25-12-5-22(6-13-25)20-34-15-17-39(37,38)18-16-34/h4-13,19,28,31H,2-3,14-18,20H2,1H3,(H,32,35)(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71588885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).