(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide

C22H22N6O2S — CID 93100429

IUPAC(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H22N6O2S/c1-3-14(2)18(25-21(30)24-17-11-9-15(13-23)10-12-17)19(29)26-22-28-27-20(31-22)16-7-5-4-6-8-16/h4-12,14,18H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t14-,18+/m1/s1
InChIKeyQWOLBFRHKOLVRF-KDOFPFPSSA-N
MW434.53 g/mol
LogP4.25
Rot. Bonds7

About (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide

(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 93100429) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem CID93100429
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H22N6O2S/c1-3-14(2)18(25-21(30)24-17-11-9-15(13-23)10-12-17)19(29)26-22-28-27-20(31-22)16-7-5-4-6-8-16/h4-12,14,18H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t14-,18+/m1/s1
InChIKeyQWOLBFRHKOLVRF-KDOFPFPSSA-N
XLogP4.25
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
CID 93100362
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
CID 42757964
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100651
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7349924
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-ethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 3373022
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]cyclopropanecarboxamide
CID 7412359

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The IUPAC name of (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (CID 93100429) is (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.
What is the SMILES notation for (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The canonical SMILES for (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The InChIKey is QWOLBFRHKOLVRF-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-14(2)18(25-21(30)24-17-11-9-15(13-23)10-12-17)19(29)26-22-28-27-20(31-22)16-7-5-4-6-8-16/h4-12,14,18H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t14-,18+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 434.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 93100429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).