(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide

C23H24ClN5O4S — CID 92517704

IUPAC(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H24ClN5O4S/c1-4-12(2)19(26-22(31)25-15-7-5-13(3)16(24)10-15)20(30)27-23-29-28-21(34-23)14-6-8-17-18(9-14)33-11-32-17/h5-10,12,19H,4,11H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t12-,19+/m1/s1
InChIKeyAYBYFNMUZBMATJ-BLVKFPJESA-N
MW502.00 g/mol
LogP5.07
Rot. Bonds7

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

(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 92517704) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
PubChem CID92517704
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H24ClN5O4S/c1-4-12(2)19(26-22(31)25-15-7-5-13(3)16(24)10-15)20(30)27-23-29-28-21(34-23)14-6-8-17-18(9-14)33-11-32-17/h5-10,12,19H,4,11H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t12-,19+/m1/s1
InChIKeyAYBYFNMUZBMATJ-BLVKFPJESA-N
XLogP5.07
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 42663250
(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517697
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3472305
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4018219
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
CID 3933441
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
N-[(2S,3S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-ethylbenzamide
CID 92517671
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
CID 4242285
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of (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) is (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is AYBYFNMUZBMATJ-BLVKFPJESA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-4-12(2)19(26-22(31)25-15-7-5-13(3)16(24)10-15)20(30)27-23-29-28-21(34-23)14-6-8-17-18(9-14)33-11-32-17/h5-10,12,19H,4,11H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t12-,19+/m1/s1.
What are the key properties of (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide?
(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 502.00 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 92517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).