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

C24H27N5O4S — CID 92517697

IUPAC(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCCc1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)[C@@H](C)CC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-14(3)20(26-23(31)25-17-9-6-15(5-2)7-10-17)21(30)27-24-29-28-22(34-24)16-8-11-18-19(12-16)33-13-32-18/h6-12,14,20H,4-5,13H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t14-,20-/m0/s1
InChIKeyHRBSKPJOUNIQDT-XOBRGWDASA-N
MW481.58 g/mol
LogP4.67
Rot. Bonds8

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

(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 92517697) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
PubChem CID92517697
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCCc1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)[C@@H](C)CC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-14(3)20(26-23(31)25-17-9-6-15(5-2)7-10-17)21(30)27-24-29-28-22(34-24)16-8-11-18-19(12-16)33-13-32-18/h6-12,14,20H,4-5,13H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t14-,20-/m0/s1
InChIKeyHRBSKPJOUNIQDT-XOBRGWDASA-N
XLogP4.67
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)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
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
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
(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
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3472305
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4647647
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]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
CID 4242285
2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 5001245
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
CID 3933441

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide (CID 92517697) is (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide is CCc1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)[C@@H](C)CC)cc1.
What is the InChIKey of (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is HRBSKPJOUNIQDT-XOBRGWDASA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-4-14(3)20(26-23(31)25-17-9-6-15(5-2)7-10-17)21(30)27-24-29-28-22(34-24)16-8-11-18-19(12-16)33-13-32-18/h6-12,14,20H,4-5,13H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t14-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide?
(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 481.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 92517697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).