N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide

C23H23ClN4O5S — CID 3933441

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)COc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H23ClN4O5S/c1-3-13(2)20(25-19(29)11-31-16-7-5-15(24)6-8-16)21(30)26-23-28-27-22(34-23)14-4-9-17-18(10-14)33-12-32-17/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyUKZCTOCNANSDBZ-UHFFFAOYSA-N
MW502.98 g/mol
LogP4.14
Rot. Bonds9

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide (PubChem CID 3933441) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
PubChem CID3933441
Molecular FormulaC23H23ClN4O5S
Molecular Weight502.98 g/mol
Exact Mass502.11
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)COc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C23H23ClN4O5S/c1-3-13(2)20(25-19(29)11-31-16-7-5-15(24)6-8-16)21(30)26-23-28-27-22(34-23)14-4-9-17-18(10-14)33-12-32-17/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyUKZCTOCNANSDBZ-UHFFFAOYSA-N
XLogP4.14
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 5001245
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
CID 4242285
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 42663250
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]-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]benzamide
CID 4018219
(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
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
(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-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(2-phenylmethoxyacetyl)amino]pentanamide
CID 42757546
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide (CID 3933441) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)COc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide?
The InChIKey is UKZCTOCNANSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-3-13(2)20(25-19(29)11-31-16-7-5-15(24)6-8-16)21(30)26-23-28-27-22(34-23)14-4-9-17-18(10-14)33-12-32-17/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide has a molecular weight of 502.98 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 3933441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).