N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C17H17N3OS3 — CID 60512824

IUPACN-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCc1csc(SCc2ccc(C(=O)NC3(C#N)CCSC3)cc2)n1
InChIInChI=1S/C17H17N3OS3/c1-12-8-23-16(19-12)24-9-13-2-4-14(5-3-13)15(21)20-17(10-18)6-7-22-11-17/h2-5,8H,6-7,9,11H2,1H3,(H,20,21)
InChIKeyGUVDWGXLORBZST-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.87
Rot. Bonds5

About N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 60512824) has the molecular formula C17H17N3OS3 and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID60512824
Molecular FormulaC17H17N3OS3
Molecular Weight375.54 g/mol
Exact Mass375.05
IUPAC NameN-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCc1csc(SCc2ccc(C(=O)NC3(C#N)CCSC3)cc2)n1
InChIInChI=1S/C17H17N3OS3/c1-12-8-23-16(19-12)24-9-13-2-4-14(5-3-13)15(21)20-17(10-18)6-7-22-11-17/h2-5,8H,6-7,9,11H2,1H3,(H,20,21)
InChIKeyGUVDWGXLORBZST-UHFFFAOYSA-N
XLogP3.87
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 60512824) is N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is Cc1csc(SCc2ccc(C(=O)NC3(C#N)CCSC3)cc2)n1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is GUVDWGXLORBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS3/c1-12-8-23-16(19-12)24-9-13-2-4-14(5-3-13)15(21)20-17(10-18)6-7-22-11-17/h2-5,8H,6-7,9,11H2,1H3,(H,20,21).
What are the key properties of N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 375.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 60512824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).