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

C27H25N5O4S — CID 4647647

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C27H25N5O4S/c1-2-17-8-11-20(12-9-17)28-26(34)29-21(14-18-6-4-3-5-7-18)24(33)30-27-32-31-25(37-27)19-10-13-22-23(15-19)36-16-35-22/h3-13,15,21H,2,14,16H2,1H3,(H2,28,29,34)(H,30,32,33)
InChIKeyKDINYMQVCRBFOU-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.87
Rot. Bonds8

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

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 4647647) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID4647647
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C27H25N5O4S/c1-2-17-8-11-20(12-9-17)28-26(34)29-21(14-18-6-4-3-5-7-18)24(33)30-27-32-31-25(37-27)19-10-13-22-23(15-19)36-16-35-22/h3-13,15,21H,2,14,16H2,1H3,(H2,28,29,34)(H,30,32,33)
InChIKeyKDINYMQVCRBFOU-UHFFFAOYSA-N
XLogP4.87
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
CID 42663244
(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
CID 98430875
(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-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 42663243
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
CID 98166009
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 42763238
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 3976766
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide (CID 4647647) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide is CCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is KDINYMQVCRBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-2-17-8-11-20(12-9-17)28-26(34)29-21(14-18-6-4-3-5-7-18)24(33)30-27-32-31-25(37-27)19-10-13-22-23(15-19)36-16-35-22/h3-13,15,21H,2,14,16H2,1H3,(H2,28,29,34)(H,30,32,33).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 515.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 4647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).