N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H19N5O4S3 — CID 651701

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1
InChIInChI=1S/C18H19N5O4S3/c1-12-10-28-17(19-12)20-15(24)11-29-18-22-21-16(27-18)13-4-6-14(7-5-13)30(25,26)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,19,20,24)
InChIKeyGVGOTQVLXVDHNZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.02
Rot. Bonds7

About N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 651701) has the molecular formula C18H19N5O4S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID651701
Molecular FormulaC18H19N5O4S3
Molecular Weight465.58 g/mol
Exact Mass465.06
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1
InChIInChI=1S/C18H19N5O4S3/c1-12-10-28-17(19-12)20-15(24)11-29-18-22-21-16(27-18)13-4-6-14(7-5-13)30(25,26)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,19,20,24)
InChIKeyGVGOTQVLXVDHNZ-UHFFFAOYSA-N
XLogP3.02
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 651701) is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GVGOTQVLXVDHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S3/c1-12-10-28-17(19-12)20-15(24)11-29-18-22-21-16(27-18)13-4-6-14(7-5-13)30(25,26)23-8-2-3-9-23/h4-7,10H,2-3,8-9,11H2,1H3,(H,19,20,24).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 651701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).