N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide

C18H16N4OS2 — CID 1238357

IUPACN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c(C)c1C
InChIInChI=1S/C18H16N4OS2/c1-10-11(2)13(8-19)17(20-12(10)3)24-9-16(23)22-18-21-14-6-4-5-7-15(14)25-18/h4-7H,9H2,1-3H3,(H,21,22,23)
InChIKeyDDLVADKFPTZSBI-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.22
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 1238357) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID1238357
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c(C)c1C
InChIInChI=1S/C18H16N4OS2/c1-10-11(2)13(8-19)17(20-12(10)3)24-9-16(23)22-18-21-14-6-4-5-7-15(14)25-18/h4-7H,9H2,1-3H3,(H,21,22,23)
InChIKeyDDLVADKFPTZSBI-UHFFFAOYSA-N
XLogP4.22
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide (CID 1238357) is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c(C)c1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is DDLVADKFPTZSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-10-11(2)13(8-19)17(20-12(10)3)24-9-16(23)22-18-21-14-6-4-5-7-15(14)25-18/h4-7H,9H2,1-3H3,(H,21,22,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 368.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 1238357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).