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

C25H22FN5O3S — CID 42763267

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C25H22FN5O3S/c1-34-20-9-5-8-19(15-20)27-24(33)28-21(14-16-6-3-2-4-7-16)22(32)29-25-31-30-23(35-25)17-10-12-18(26)13-11-17/h2-13,15,21H,14H2,1H3,(H2,27,28,33)(H,29,31,32)
InChIKeyDYRXKHNQGWDWSY-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.72
Rot. Bonds8

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

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 42763267) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID42763267
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C25H22FN5O3S/c1-34-20-9-5-8-19(15-20)27-24(33)28-21(14-16-6-3-2-4-7-16)22(32)29-25-31-30-23(35-25)17-10-12-18(26)13-11-17/h2-13,15,21H,14H2,1H3,(H2,27,28,33)(H,29,31,32)
InChIKeyDYRXKHNQGWDWSY-UHFFFAOYSA-N
XLogP4.72
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3663889
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-fluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 3959405
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
(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
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (CID 42763267) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is COc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is DYRXKHNQGWDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-34-20-9-5-8-19(15-20)27-24(33)28-21(14-16-6-3-2-4-7-16)22(32)29-25-31-30-23(35-25)17-10-12-18(26)13-11-17/h2-13,15,21H,14H2,1H3,(H2,27,28,33)(H,29,31,32).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 491.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 42763267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).