2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide

C17H16N6OS2 — CID 4994585

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCc2ccccc2-3)n1
InChIInChI=1S/C17H16N6OS2/c18-12-7-13(19)21-16(20-12)25-8-14(24)22-17-23-15-10-4-2-1-3-9(10)5-6-11(15)26-17/h1-4,7H,5-6,8H2,(H,22,23,24)(H4,18,19,20,21)
InChIKeyXYHBSWZRBRKYML-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.59
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide (PubChem CID 4994585) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
PubChem CID4994585
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCc2ccccc2-3)n1
InChIInChI=1S/C17H16N6OS2/c18-12-7-13(19)21-16(20-12)25-8-14(24)22-17-23-15-10-4-2-1-3-9(10)5-6-11(15)26-17/h1-4,7H,5-6,8H2,(H,22,23,24)(H4,18,19,20,21)
InChIKeyXYHBSWZRBRKYML-UHFFFAOYSA-N
XLogP2.59
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849301
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 74077421
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838708
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565109
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23887491
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide
CID 2324546
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyridine-3-carboxamide
CID 848058
3-(difluoromethoxy)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 8915211
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)pentanamide
CID 5197316

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide (CID 4994585) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide is Nc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCc2ccccc2-3)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The InChIKey is XYHBSWZRBRKYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c18-12-7-13(19)21-16(20-12)25-8-14(24)22-17-23-15-10-4-2-1-3-9(10)5-6-11(15)26-17/h1-4,7H,5-6,8H2,(H,22,23,24)(H4,18,19,20,21).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide has a molecular weight of 384.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4994585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).