N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C16H14N4OS3 — CID 17409509

IUPACN-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C16H14N4OS3/c1-19(8-11-6-7-22-9-11)14(21)10-23-15-17-18-16-20(15)12-4-2-3-5-13(12)24-16/h2-7,9H,8,10H2,1H3
InChIKeyDCWWRMPONICMRL-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.76
Rot. Bonds5

About N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 17409509) has the molecular formula C16H14N4OS3 and a molecular weight of 374.52 g/mol. Its IUPAC name is N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID17409509
Molecular FormulaC16H14N4OS3
Molecular Weight374.52 g/mol
Exact Mass374.03
IUPAC NameN-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C16H14N4OS3/c1-19(8-11-6-7-22-9-11)14(21)10-23-15-17-18-16-20(15)12-4-2-3-5-13(12)24-16/h2-7,9H,8,10H2,1H3
InChIKeyDCWWRMPONICMRL-UHFFFAOYSA-N
XLogP3.76
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
2-(2-aminophenyl)sulfanyl-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 43249154
N-cyclohexyl-N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612890
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 52780598
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 41426866
N-methyl-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
CID 8539618
N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 39968583

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 17409509) is N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is CN(Cc1ccsc1)C(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is DCWWRMPONICMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS3/c1-19(8-11-6-7-22-9-11)14(21)10-23-15-17-18-16-20(15)12-4-2-3-5-13(12)24-16/h2-7,9H,8,10H2,1H3.
What are the key properties of N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 374.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(thiophen-3-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 17409509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).