N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C30H35F2N5O3S — CID 11192530

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESCSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O
InChIInChI=1S/C30H35F2N5O3S/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,19,21-22,25H,10-18H2,1H3,(H,33,39)(H,34,40)/t21-,25-/m1/s1
InChIKeyGSPCXCWALCMZMA-PXDATVDWSA-N
MW583.71 g/mol
LogP4.61
Rot. Bonds7

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11192530) has the molecular formula C30H35F2N5O3S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID11192530
Molecular FormulaC30H35F2N5O3S
Molecular Weight583.71 g/mol
Exact Mass583.24
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESCSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O
InChIInChI=1S/C30H35F2N5O3S/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,19,21-22,25H,10-18H2,1H3,(H,33,39)(H,34,40)/t21-,25-/m1/s1
InChIKeyGSPCXCWALCMZMA-PXDATVDWSA-N
XLogP4.61
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11192530) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is GSPCXCWALCMZMA-PXDATVDWSA-N. The full InChI is InChI=1S/C30H35F2N5O3S/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,19,21-22,25H,10-18H2,1H3,(H,33,39)(H,34,40)/t21-,25-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11192530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).