(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

C22H23ClFN5O2S — CID 92517041

IUPAC(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C22H23ClFN5O2S/c1-4-13(3)18(26-21(31)25-15-9-10-17(24)16(23)11-15)19(30)27-22-29-28-20(32-22)14-7-5-12(2)6-8-14/h5-11,13,18H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t13-,18+/m0/s1
InChIKeyYVXLWUIOTAHORL-SCLBCKFNSA-N
MW475.98 g/mol
LogP5.48
Rot. Bonds7

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

(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 92517041) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID92517041
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C22H23ClFN5O2S/c1-4-13(3)18(26-21(31)25-15-9-10-17(24)16(23)11-15)19(30)27-22-29-28-20(32-22)14-7-5-12(2)6-8-14/h5-11,13,18H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t13-,18+/m0/s1
InChIKeyYVXLWUIOTAHORL-SCLBCKFNSA-N
XLogP5.48
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
CID 42757964
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 42663250
(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517704
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 92517041) is (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is CC[C@H](C)[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1.
What is the InChIKey of (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is YVXLWUIOTAHORL-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-4-13(3)18(26-21(31)25-15-9-10-17(24)16(23)11-15)19(30)27-22-29-28-20(32-22)14-7-5-12(2)6-8-14/h5-11,13,18H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t13-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 475.98 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 92517041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).