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

C21H22ClN5O2S — CID 42770087

IUPAC2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-12(2)17(24-20(29)23-15-10-9-13(3)16(22)11-15)18(28)25-21-27-26-19(30-21)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28)
InChIKeyUROVLOROJNLOMX-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.95
Rot. Bonds6

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

2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 42770087) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID42770087
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-12(2)17(24-20(29)23-15-10-9-13(3)16(22)11-15)18(28)25-21-27-26-19(30-21)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28)
InChIKeyUROVLOROJNLOMX-UHFFFAOYSA-N
XLogP4.95
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5046592
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517704
(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7361360
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100696
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 98406329

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 42770087) is 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is Cc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is UROVLOROJNLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-12(2)17(24-20(29)23-15-10-9-13(3)16(22)11-15)18(28)25-21-27-26-19(30-21)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H2,23,24,29)(H,25,27,28).
What are the key properties of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 443.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 42770087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).