3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine

C20H18N4S — CID 11688808

IUPAC3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine
SMILESCc1nc2cc(-c3cccc(CNc4cccnc4N)c3)ccc2s1
InChIInChI=1S/C20H18N4S/c1-13-24-18-11-16(7-8-19(18)25-13)15-5-2-4-14(10-15)12-23-17-6-3-9-22-20(17)21/h2-11,23H,12H2,1H3,(H2,21,22)
InChIKeyNTMDXIMCUZXGLQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.86
Rot. Bonds4

About 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine

3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine (PubChem CID 11688808) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine
PubChem CID11688808
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine
SMILESCc1nc2cc(-c3cccc(CNc4cccnc4N)c3)ccc2s1
InChIInChI=1S/C20H18N4S/c1-13-24-18-11-16(7-8-19(18)25-13)15-5-2-4-14(10-15)12-23-17-6-3-9-22-20(17)21/h2-11,23H,12H2,1H3,(H2,21,22)
InChIKeyNTMDXIMCUZXGLQ-UHFFFAOYSA-N
XLogP4.86
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
Ikk-IN-3
CID 10215156
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
Vopimetostat
CID 164752829
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093443
Ikk-IN-4
CID 25093448
(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)urea
CID 25093450
amino-N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)sulfonamide
CID 25093451

Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine?
The IUPAC name of 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine (CID 11688808) is 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine.
What is the SMILES notation for 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine?
The canonical SMILES for 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine is Cc1nc2cc(-c3cccc(CNc4cccnc4N)c3)ccc2s1.
What is the InChIKey of 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine?
The InChIKey is NTMDXIMCUZXGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-24-18-11-16(7-8-19(18)25-13)15-5-2-4-14(10-15)12-23-17-6-3-9-22-20(17)21/h2-11,23H,12H2,1H3,(H2,21,22).
What are the key properties of 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine?
3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine has a molecular weight of 346.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methyl]pyridine-2,3-diamine is sourced from PubChem (CID 11688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).