(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

C20H28N4O5S — CID 96517904

IUPAC(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)cc1
InChIInChI=1S/C20H28N4O5S/c1-13(24-30(26,27)17-11-9-16(28-3)10-12-17)19(25)21-14(2)20-22-18(23-29-20)15-7-5-4-6-8-15/h9-15,24H,4-8H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyTXUAGYMMONHGKM-KBPBESRZSA-N
MW436.53 g/mol
LogP2.67
Rot. Bonds8

About (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 96517904) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID96517904
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)cc1
InChIInChI=1S/C20H28N4O5S/c1-13(24-30(26,27)17-11-9-16(28-3)10-12-17)19(25)21-14(2)20-22-18(23-29-20)15-7-5-4-6-8-15/h9-15,24H,4-8H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyTXUAGYMMONHGKM-KBPBESRZSA-N
XLogP2.67
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 96517904) is (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is TXUAGYMMONHGKM-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-13(24-30(26,27)17-11-9-16(28-3)10-12-17)19(25)21-14(2)20-22-18(23-29-20)15-7-5-4-6-8-15/h9-15,24H,4-8H2,1-3H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
(2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 436.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 96517904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).