N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C16H19N5O4S3 — CID 24892358

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
InChIInChI=1S/C16H19N5O4S3/c17-13(22)10-26-16-20-19-15(27-16)18-14(23)11-4-6-12(7-5-11)28(24,25)21-8-2-1-3-9-21/h4-7H,1-3,8-10H2,(H2,17,22)(H,18,19,23)
InChIKeyNQHNKYUSJAHABJ-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.54
Rot. Bonds7

About N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 24892358) has the molecular formula C16H19N5O4S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID24892358
Molecular FormulaC16H19N5O4S3
Molecular Weight441.56 g/mol
Exact Mass441.06
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
InChIInChI=1S/C16H19N5O4S3/c17-13(22)10-26-16-20-19-15(27-16)18-14(23)11-4-6-12(7-5-11)28(24,25)21-8-2-1-3-9-21/h4-7H,1-3,8-10H2,(H2,17,22)(H,18,19,23)
InChIKeyNQHNKYUSJAHABJ-UHFFFAOYSA-N
XLogP1.54
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 24892358) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is NQHNKYUSJAHABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S3/c17-13(22)10-26-16-20-19-15(27-16)18-14(23)11-4-6-12(7-5-11)28(24,25)21-8-2-1-3-9-21/h4-7H,1-3,8-10H2,(H2,17,22)(H,18,19,23).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 441.56 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24892358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).