N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine

C16H18N6S — CID 56644071

IUPACN-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCCCC1Cc2sc(Nc3nccc(C)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H18N6S/c1-3-4-10-7-12-14(11-8-18-22-13(10)11)20-16(23-12)21-15-17-6-5-9(2)19-15/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,22)(H,17,19,20,21)
InChIKeyBXQYVBAFPSIKBK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.82
Rot. Bonds4

About N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine

N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 56644071) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID56644071
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC NameN-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCCCC1Cc2sc(Nc3nccc(C)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H18N6S/c1-3-4-10-7-12-14(11-8-18-22-13(10)11)20-16(23-12)21-15-17-6-5-9(2)19-15/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,22)(H,17,19,20,21)
InChIKeyBXQYVBAFPSIKBK-UHFFFAOYSA-N
XLogP3.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9R)-9-methyl-N-(4-methylpyrimidin-2-yl)-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56597579
N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56646743
N-(4-methylpyrimidin-2-yl)spiro[8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-9,1'-cyclopropane]-4-amine
CID 163708602
N-(4-methylpyrimidin-2-yl)-9-(oxetan-3-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666863
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
9-ethyl-N-(5-fluoropyrimidin-2-yl)-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56643661
N-(4-methylpyrimidin-2-yl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56599804
9-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667715
9-(3,3-difluorocyclobutyl)-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666575
9-[(3,3-difluorocyclobutyl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666574
12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
CID 86696984
9-[[1-(methoxymethyl)cyclopropyl]methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666573

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine (CID 56644071) is N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine is CCCC1Cc2sc(Nc3nccc(C)n3)nc2-c2cn[nH]c21.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is BXQYVBAFPSIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-3-4-10-7-12-14(11-8-18-22-13(10)11)20-16(23-12)21-15-17-6-5-9(2)19-15/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,22)(H,17,19,20,21).
What are the key properties of N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine has a molecular weight of 326.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 56644071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).