1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine

C32H40FN3O4S2 — CID 144789460

IUPAC1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine
SMILESCNCCSC.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S.C9H9F.C4H11NS/c22-18(21-10-12-26(24,25)13-11-21)14-20-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15;10-9-5-3-8(4-6-9)7-1-2-7;1-5-3-4-6-2/h1-9H,10-14H2,(H,20,23);3-7H,1-2H2;5H,3-4H2,1-2H3
InChIKeyINOUMVCTIXJZJQ-UHFFFAOYSA-N
MW613.82 g/mol
LogP4.61
Rot. Bonds8

About 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine

1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine (PubChem CID 144789460) has the molecular formula C32H40FN3O4S2 and a molecular weight of 613.82 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound Name1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine
PubChem CID144789460
Molecular FormulaC32H40FN3O4S2
Molecular Weight613.82 g/mol
Exact Mass613.24
IUPAC Name1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine
SMILESCNCCSC.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S.C9H9F.C4H11NS/c22-18(21-10-12-26(24,25)13-11-21)14-20-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15;10-9-5-3-8(4-6-9)7-1-2-7;1-5-3-4-6-2/h1-9H,10-14H2,(H,20,23);3-7H,1-2H2;5H,3-4H2,1-2H3
InChIKeyINOUMVCTIXJZJQ-UHFFFAOYSA-N
XLogP4.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine with MolForge

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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-[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)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
ethane;4-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)benzamide;2-methylsulfanylethanol
CID 145138996
ethane;4-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)benzamide;2-methylsulfanylethanamine
CID 145139009
1-[2-[(4-phenylbenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 36929560
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzamide
CID 145307952
1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
CID 145307869
1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 145139153
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine?
The IUPAC name of 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine (CID 144789460) is 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine is CNCCSC.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine?
The InChIKey is INOUMVCTIXJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S.C9H9F.C4H11NS/c22-18(21-10-12-26(24,25)13-11-21)14-20-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15;10-9-5-3-8(4-6-9)7-1-2-7;1-5-3-4-6-2/h1-9H,10-14H2,(H,20,23);3-7H,1-2H2;5H,3-4H2,1-2H3.
What are the key properties of 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine?
1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine has a molecular weight of 613.82 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluorobenzene;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-phenylbenzamide;N-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 144789460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).