3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide

C33H47ClFN3O2S — CID 144921159

IUPAC3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide
SMILESCOC1CCCC(C(CC(=O)Nc2cccc(F)c2CCC2(C)CCNC(CCCS)CN2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H47ClFN3O2S/c1-33(17-18-36-26(22-37-33)7-5-19-41)16-15-28-30(35)9-4-10-31(28)38-32(39)21-29(23-11-13-25(34)14-12-23)24-6-3-8-27(20-24)40-2/h4,9-14,24,26-27,29,36-37,41H,3,5-8,15-22H2,1-2H3,(H,38,39)
InChIKeySRFIGVMVOSXHFP-UHFFFAOYSA-N
MW604.28 g/mol
LogP7.15
Rot. Bonds12

About 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide

3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide (PubChem CID 144921159) has the molecular formula C33H47ClFN3O2S and a molecular weight of 604.28 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide
PubChem CID144921159
Molecular FormulaC33H47ClFN3O2S
Molecular Weight604.28 g/mol
Exact Mass603.31
IUPAC Name3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide
SMILESCOC1CCCC(C(CC(=O)Nc2cccc(F)c2CCC2(C)CCNC(CCCS)CN2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H47ClFN3O2S/c1-33(17-18-36-26(22-37-33)7-5-19-41)16-15-28-30(35)9-4-10-31(28)38-32(39)21-29(23-11-13-25(34)14-12-23)24-6-3-8-27(20-24)40-2/h4,9-14,24,26-27,29,36-37,41H,3,5-8,15-22H2,1-2H3,(H,38,39)
InChIKeySRFIGVMVOSXHFP-UHFFFAOYSA-N
XLogP7.15
TPSA62.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.28
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide (CID 144921159) is 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide is COC1CCCC(C(CC(=O)Nc2cccc(F)c2CCC2(C)CCNC(CCCS)CN2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide?
The InChIKey is SRFIGVMVOSXHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClFN3O2S/c1-33(17-18-36-26(22-37-33)7-5-19-41)16-15-28-30(35)9-4-10-31(28)38-32(39)21-29(23-11-13-25(34)14-12-23)24-6-3-8-27(20-24)40-2/h4,9-14,24,26-27,29,36-37,41H,3,5-8,15-22H2,1-2H3,(H,38,39).
What are the key properties of 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide?
3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide has a molecular weight of 604.28 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[5-methyl-2-(3-sulfanylpropyl)-1,4-diazepan-5-yl]ethyl]phenyl]-3-(3-methoxycyclohexyl)propanamide is sourced from PubChem (CID 144921159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).