N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide

C30H32FN3O4S — CID 122488448

IUPACN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32FN3O4S/c31-25-12-10-23(11-13-25)26-20-28(26)32-15-14-27(30(36)34-16-18-39(37,38)19-17-34)33-29(35)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,26-28,32H,14-20H2,(H,33,35)/t26-,27-,28+/m0/s1
InChIKeyMOEDMBRGEDBNSG-HZFUHODCSA-N
MW549.67 g/mol
LogP3.38
Rot. Bonds9

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide (PubChem CID 122488448) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
PubChem CID122488448
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32FN3O4S/c31-25-12-10-23(11-13-25)26-20-28(26)32-15-14-27(30(36)34-16-18-39(37,38)19-17-34)33-29(35)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,26-28,32H,14-20H2,(H,33,35)/t26-,27-,28+/m0/s1
InChIKeyMOEDMBRGEDBNSG-HZFUHODCSA-N
XLogP3.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
9H-fluoren-9-ylmethyl N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]carbamate
CID 122488607
N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 129124917
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 123495354
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125103
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide (CID 122488448) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide is O=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide?
The InChIKey is MOEDMBRGEDBNSG-HZFUHODCSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c31-25-12-10-23(11-13-25)26-20-28(26)32-15-14-27(30(36)34-16-18-39(37,38)19-17-34)33-29(35)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,26-28,32H,14-20H2,(H,33,35)/t26-,27-,28+/m0/s1.
What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide?
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide has a molecular weight of 549.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 122488448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).