N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C17H22N4O4S2 — CID 2101190

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H22N4O4S2/c1-12(2)10-15-19-20-17(26-15)18-16(22)13-4-3-5-14(11-13)27(23,24)21-6-8-25-9-7-21/h3-5,11-12H,6-10H2,1-2H3,(H,18,20,22)
InChIKeyIPACULJJQUIJCE-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.01
Rot. Bonds6

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2101190) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2101190
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H22N4O4S2/c1-12(2)10-15-19-20-17(26-15)18-16(22)13-4-3-5-14(11-13)27(23,24)21-6-8-25-9-7-21/h3-5,11-12H,6-10H2,1-2H3,(H,18,20,22)
InChIKeyIPACULJJQUIJCE-UHFFFAOYSA-N
XLogP2.01
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16572020
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226987
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-morpholin-4-ylsulfonylbenzamide
CID 43853455

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2101190) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IPACULJJQUIJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-12(2)10-15-19-20-17(26-15)18-16(22)13-4-3-5-14(11-13)27(23,24)21-6-8-25-9-7-21/h3-5,11-12H,6-10H2,1-2H3,(H,18,20,22).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2101190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).