3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

C16H18N6OS2 — CID 91839740

IUPAC3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCN(CCC(=O)Nc1nnc(C2CC2)s1)Cc1ccc2nsnc2c1
InChIInChI=1S/C16H18N6OS2/c1-22(9-10-2-5-12-13(8-10)21-25-20-12)7-6-14(23)17-16-19-18-15(24-16)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,19,23)
InChIKeyPKIRBLYMZIPUFK-UHFFFAOYSA-N
MW374.50 g/mol
LogP2.88
Rot. Bonds7

About 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 91839740) has the molecular formula C16H18N6OS2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID91839740
Molecular FormulaC16H18N6OS2
Molecular Weight374.50 g/mol
Exact Mass374.10
IUPAC Name3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCN(CCC(=O)Nc1nnc(C2CC2)s1)Cc1ccc2nsnc2c1
InChIInChI=1S/C16H18N6OS2/c1-22(9-10-2-5-12-13(8-10)21-25-20-12)7-6-14(23)17-16-19-18-15(24-16)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,19,23)
InChIKeyPKIRBLYMZIPUFK-UHFFFAOYSA-N
XLogP2.88
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2087123
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-methylphenyl)methyl]butanediamide
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CID 135234164
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 146022284
2-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide (CID 91839740) is 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide is CN(CCC(=O)Nc1nnc(C2CC2)s1)Cc1ccc2nsnc2c1.
What is the InChIKey of 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PKIRBLYMZIPUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS2/c1-22(9-10-2-5-12-13(8-10)21-25-20-12)7-6-14(23)17-16-19-18-15(24-16)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,19,23).
What are the key properties of 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 374.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 91839740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).