N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide

C33H38FN3O4S — CID 123495354

IUPACN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
SMILESCC1(NCCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCS(=O)(=O)CC2)CC1c1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4S/c1-33(23-29(33)26-14-16-28(34)17-15-26)35-18-6-5-9-30(32(39)37-19-21-42(40,41)22-20-37)36-31(38)27-12-10-25(11-13-27)24-7-3-2-4-8-24/h2-4,7-8,10-17,29-30,35H,5-6,9,18-23H2,1H3,(H,36,38)
InChIKeyFWEIBXFPPFVMFU-UHFFFAOYSA-N
MW591.75 g/mol
LogP4.55
Rot. Bonds11

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide (PubChem CID 123495354) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
PubChem CID123495354
Molecular FormulaC33H38FN3O4S
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
SMILESCC1(NCCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCS(=O)(=O)CC2)CC1c1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4S/c1-33(23-29(33)26-14-16-28(34)17-15-26)35-18-6-5-9-30(32(39)37-19-21-42(40,41)22-20-37)36-31(38)27-12-10-25(11-13-27)24-7-3-2-4-8-24/h2-4,7-8,10-17,29-30,35H,5-6,9,18-23H2,1H3,(H,36,38)
InChIKeyFWEIBXFPPFVMFU-UHFFFAOYSA-N
XLogP4.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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)-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-phenylbenzamide
CID 122488448
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-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
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-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 175165367
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
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158160804
N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide
CID 159839257
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?
The IUPAC name of 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) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide is CC1(NCCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCS(=O)(=O)CC2)CC1c1ccc(F)cc1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?
The InChIKey is FWEIBXFPPFVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-33(23-29(33)26-14-16-28(34)17-15-26)35-18-6-5-9-30(32(39)37-19-21-42(40,41)22-20-37)36-31(38)27-12-10-25(11-13-27)24-7-3-2-4-8-24/h2-4,7-8,10-17,29-30,35H,5-6,9,18-23H2,1H3,(H,36,38).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide has a molecular weight of 591.75 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 123495354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).