3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C17H22N4O3S2 — CID 29369533

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1nncs1
InChIInChI=1S/C17H22N4O3S2/c22-16(19-17-20-18-13-25-17)10-7-14-5-8-15(9-6-14)26(23,24)21-11-3-1-2-4-12-21/h5-6,8-9,13H,1-4,7,10-12H2,(H,19,20,22)
InChIKeyCJIRHWGBUUGZPO-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.67
Rot. Bonds6

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 29369533) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID29369533
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1nncs1
InChIInChI=1S/C17H22N4O3S2/c22-16(19-17-20-18-13-25-17)10-7-14-5-8-15(9-6-14)26(23,24)21-11-3-1-2-4-12-21/h5-6,8-9,13H,1-4,7,10-12H2,(H,19,20,22)
InChIKeyCJIRHWGBUUGZPO-UHFFFAOYSA-N
XLogP2.67
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-piperidin-1-ylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 8762980
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369220
4-pyrrolidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 9179278
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-(4-methyl-2-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 35029071
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35036483
N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 134044739
N-(6-amino-3-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119515432
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-2-ylpropanamide
CID 46655053
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55922002

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 29369533) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1nncs1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is CJIRHWGBUUGZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c22-16(19-17-20-18-13-25-17)10-7-14-5-8-15(9-6-14)26(23,24)21-11-3-1-2-4-12-21/h5-6,8-9,13H,1-4,7,10-12H2,(H,19,20,22).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 29369533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).