4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide

C18H24N4O3S2 — CID 9109823

IUPAC4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C18H24N4O3S2/c1-2-7-16-20-21-18(26-16)19-17(23)14-8-10-15(11-9-14)27(24,25)22-12-5-3-4-6-13-22/h8-11H,2-7,12-13H2,1H3,(H,19,21,23)
InChIKeyLWWBYFVIYRWQRF-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.31
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide

4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 9109823) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID9109823
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C18H24N4O3S2/c1-2-7-16-20-21-18(26-16)19-17(23)14-8-10-15(11-9-14)27(24,25)22-12-5-3-4-6-13-22/h8-11H,2-7,12-13H2,1H3,(H,19,21,23)
InChIKeyLWWBYFVIYRWQRF-UHFFFAOYSA-N
XLogP3.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 3312448
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289611
4-[methyl(propan-2-yl)sulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 34112252
4-ethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109769
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1081046
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828958
4-pyrrolidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 9179278
N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44956758

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (CID 9109823) is 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide is CCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LWWBYFVIYRWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-2-7-16-20-21-18(26-16)19-17(23)14-8-10-15(11-9-14)27(24,25)22-12-5-3-4-6-13-22/h8-11H,2-7,12-13H2,1H3,(H,19,21,23).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 408.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 9109823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).