N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide

C20H20ClN5O2S — CID 42662179

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
SMILESCN(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H20ClN5O2S/c1-26(2)20(28)22-16(12-13-6-4-3-5-7-13)17(27)23-19-25-24-18(29-19)14-8-10-15(21)11-9-14/h3-11,16H,12H2,1-2H3,(H,22,28)(H,23,25,27)
InChIKeyCMFHDVIDWWDIDM-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.68
Rot. Bonds6

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide (PubChem CID 42662179) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
PubChem CID42662179
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
SMILESCN(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H20ClN5O2S/c1-26(2)20(28)22-16(12-13-6-4-3-5-7-13)17(27)23-19-25-24-18(29-19)14-8-10-15(21)11-9-14/h3-11,16H,12H2,1-2H3,(H,22,28)(H,23,25,27)
InChIKeyCMFHDVIDWWDIDM-UHFFFAOYSA-N
XLogP3.68
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 42662158
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3964260
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 93099979
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98377685
N-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
CID 92952715
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
CID 3504133
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
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide (CID 42662179) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide is CN(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?
The InChIKey is CMFHDVIDWWDIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-26(2)20(28)22-16(12-13-6-4-3-5-7-13)17(27)23-19-25-24-18(29-19)14-8-10-15(21)11-9-14/h3-11,16H,12H2,1-2H3,(H,22,28)(H,23,25,27).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide has a molecular weight of 429.93 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide is sourced from PubChem (CID 42662179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).