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

C27H28N6O2S — CID 4025824

IUPACN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c1
InChIInChI=1S/C27H28N6O2S/c1-18-8-7-11-21(16-18)28-26(35)29-23(17-19-9-5-4-6-10-19)24(34)30-27-32-31-25(36-27)20-12-14-22(15-13-20)33(2)3/h4-16,23H,17H2,1-3H3,(H2,28,29,35)(H,30,32,34)
InChIKeyQFAHPYIXAJPOBZ-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.95
Rot. Bonds8

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

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 4025824) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID4025824
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c1
InChIInChI=1S/C27H28N6O2S/c1-18-8-7-11-21(16-18)28-26(35)29-23(17-19-9-5-4-6-10-19)24(34)30-27-32-31-25(36-27)20-12-14-22(15-13-20)33(2)3/h4-16,23H,17H2,1-3H3,(H2,28,29,35)(H,30,32,34)
InChIKeyQFAHPYIXAJPOBZ-UHFFFAOYSA-N
XLogP4.95
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405
(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-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 3976766
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
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
4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4213071
(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98425713
2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3663889

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide (CID 4025824) is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide is Cc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is QFAHPYIXAJPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-18-8-7-11-21(16-18)28-26(35)29-23(17-19-9-5-4-6-10-19)24(34)30-27-32-31-25(36-27)20-12-14-22(15-13-20)33(2)3/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-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide?
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 500.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 4025824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).