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

C15H17N5O5S3 — CID 18561181

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C15H17N5O5S3/c16-12(21)9-26-15-19-18-14(27-15)17-13(22)10-1-3-11(4-2-10)28(23,24)20-5-7-25-8-6-20/h1-4H,5-9H2,(H2,16,21)(H,17,18,22)
InChIKeyWBRJFBYNHUHEKB-UHFFFAOYSA-N
MW443.53 g/mol
LogP0.39
Rot. Bonds7

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

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 18561181) has the molecular formula C15H17N5O5S3 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID18561181
Molecular FormulaC15H17N5O5S3
Molecular Weight443.53 g/mol
Exact Mass443.04
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C15H17N5O5S3/c16-12(21)9-26-15-19-18-14(27-15)17-13(22)10-1-3-11(4-2-10)28(23,24)20-5-7-25-8-6-20/h1-4H,5-9H2,(H2,16,21)(H,17,18,22)
InChIKeyWBRJFBYNHUHEKB-UHFFFAOYSA-N
XLogP0.39
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide (CID 18561181) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide is NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WBRJFBYNHUHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S3/c16-12(21)9-26-15-19-18-14(27-15)17-13(22)10-1-3-11(4-2-10)28(23,24)20-5-7-25-8-6-20/h1-4H,5-9H2,(H2,16,21)(H,17,18,22).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 443.53 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 18561181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).