3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide

C16H21N5O2S — CID 91643650

IUPAC3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(C)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H21N5O2S/c1-10(2)17-13(22)9-11(3)18-15(23)20-16-19-14(21-24-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,22)(H2,18,19,20,21,23)
InChIKeyMVJRBVLEHRPNHF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.63
Rot. Bonds6

About 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide

3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide (PubChem CID 91643650) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide
PubChem CID91643650
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(C)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H21N5O2S/c1-10(2)17-13(22)9-11(3)18-15(23)20-16-19-14(21-24-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,22)(H2,18,19,20,21,23)
InChIKeyMVJRBVLEHRPNHF-UHFFFAOYSA-N
XLogP2.63
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
CID 99783227
2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182320
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
2-(1-hydroxycyclopentyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 111430681
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid
CID 122076890
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300
1-[(1R,2S)-2-methylcyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 99804569
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 97023354
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
3-cyclopentylsulfonyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 55880683
(2R)-2-(2-methoxyphenoxy)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 35041836

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide?
The IUPAC name of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide (CID 91643650) is 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide?
The canonical SMILES for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide is CC(C)NC(=O)CC(C)NC(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide?
The InChIKey is MVJRBVLEHRPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10(2)17-13(22)9-11(3)18-15(23)20-16-19-14(21-24-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,22)(H2,18,19,20,21,23).
What are the key properties of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide?
3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide has a molecular weight of 347.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 91643650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).