benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate

C23H26FN5O4S — CID 154573620

IUPACbenzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate
SMILESN#C[C@H](Cc1cccc(N=[S@@](=O)(F)N2CCC(C(N)=O)CC2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1
InChIKeyHBDGRYHWGNZLEM-TXRXYBTHSA-N
MW487.56 g/mol
LogP3.14
Rot. Bonds8

About benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate

benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate (PubChem CID 154573620) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate
PubChem CID154573620
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Namebenzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate
SMILESN#C[C@H](Cc1cccc(N=[S@@](=O)(F)N2CCC(C(N)=O)CC2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1
InChIKeyHBDGRYHWGNZLEM-TXRXYBTHSA-N
XLogP3.14
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
CID 46881884
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167716928
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate (CID 154573620) is benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate is N#C[C@H](Cc1cccc(N=[S@@](=O)(F)N2CCC(C(N)=O)CC2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate?
The InChIKey is HBDGRYHWGNZLEM-TXRXYBTHSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate?
benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate is sourced from PubChem (CID 154573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).