N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

C27H28N6O3S — CID 3976766

IUPACN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1
InChIInChI=1S/C27H28N6O3S/c1-33(2)21-13-9-19(10-14-21)25-31-32-27(37-25)30-24(34)23(17-18-7-5-4-6-8-18)29-26(35)28-20-11-15-22(36-3)16-12-20/h4-16,23H,17H2,1-3H3,(H2,28,29,35)(H,30,32,34)
InChIKeyTWPPCGXEPUYHLN-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.65
Rot. Bonds9

About N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 3976766) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID3976766
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1
InChIInChI=1S/C27H28N6O3S/c1-33(2)21-13-9-19(10-14-21)25-31-32-27(37-25)30-24(34)23(17-18-7-5-4-6-8-18)29-26(35)28-20-11-15-22(36-3)16-12-20/h4-16,23H,17H2,1-3H3,(H2,28,29,35)(H,30,32,34)
InChIKeyTWPPCGXEPUYHLN-UHFFFAOYSA-N
XLogP4.65
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
(2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 93101509
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 46120208
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4025824
2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3663889
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92517009
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822
ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 5217418
3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 5125891

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (CID 3976766) is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is COc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is TWPPCGXEPUYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-33(2)21-13-9-19(10-14-21)25-31-32-27(37-25)30-24(34)23(17-18-7-5-4-6-8-18)29-26(35)28-20-11-15-22(36-3)16-12-20/h4-16,23H,17H2,1-3H3,(H2,28,29,35)(H,30,32,34).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 516.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 3976766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).