2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C21H22FN5O2S — CID 5046592

IUPAC2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cccc(F)c3)C(C)C)s2)cc1
InChIInChI=1S/C21H22FN5O2S/c1-12(2)17(24-20(29)23-16-6-4-5-15(22)11-16)18(28)25-21-27-26-19(30-21)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28)
InChIKeyPBENKKGKGOOHMK-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.44
Rot. Bonds6

About 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 5046592) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID5046592
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cccc(F)c3)C(C)C)s2)cc1
InChIInChI=1S/C21H22FN5O2S/c1-12(2)17(24-20(29)23-16-6-4-5-15(22)11-16)18(28)25-21-27-26-19(30-21)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28)
InChIKeyPBENKKGKGOOHMK-UHFFFAOYSA-N
XLogP4.44
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4226536
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 98406329
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770087
2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4131385
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4114309

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 5046592) is 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cccc(F)c3)C(C)C)s2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PBENKKGKGOOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-12(2)17(24-20(29)23-16-6-4-5-15(22)11-16)18(28)25-21-27-26-19(30-21)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28).
What are the key properties of 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 427.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 5046592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).