N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C14H16N4O3S3 — CID 2130717

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C14H16N4O3S3/c1-22-14-17-16-13(23-14)15-12(19)10-5-4-6-11(9-10)24(20,21)18-7-2-3-8-18/h4-6,9H,2-3,7-8H2,1H3,(H,15,16,19)
InChIKeyTWTPPTVKAVJFMT-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.30
Rot. Bonds5

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2130717) has the molecular formula C14H16N4O3S3 and a molecular weight of 384.51 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2130717
Molecular FormulaC14H16N4O3S3
Molecular Weight384.51 g/mol
Exact Mass384.04
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C14H16N4O3S3/c1-22-14-17-16-13(23-14)15-12(19)10-5-4-6-11(9-10)24(20,21)18-7-2-3-8-18/h4-6,9H,2-3,7-8H2,1H3,(H,15,16,19)
InChIKeyTWTPPTVKAVJFMT-UHFFFAOYSA-N
XLogP2.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489
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-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
3-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1101754
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100539032
3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100725108
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688908
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2130717) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is TWTPPTVKAVJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S3/c1-22-14-17-16-13(23-14)15-12(19)10-5-4-6-11(9-10)24(20,21)18-7-2-3-8-18/h4-6,9H,2-3,7-8H2,1H3,(H,15,16,19).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 384.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).