2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine

C21H21N5OS — CID 71656475

IUPAC2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOc1cccc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)n1
InChIInChI=1S/C21H21N5OS/c1-13(2)24-18-10-20(25-14-7-8-17-19(9-14)28-12-23-17)22-11-15(18)16-5-4-6-21(26-16)27-3/h4-13H,1-3H3,(H2,22,24,25)
InChIKeyMRTVIUVYPNOMRC-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.33
Rot. Bonds6

About 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine

2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine (PubChem CID 71656475) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine
PubChem CID71656475
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOc1cccc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)n1
InChIInChI=1S/C21H21N5OS/c1-13(2)24-18-10-20(25-14-7-8-17-19(9-14)28-12-23-17)22-11-15(18)16-5-4-6-21(26-16)27-3/h4-13H,1-3H3,(H2,22,24,25)
InChIKeyMRTVIUVYPNOMRC-UHFFFAOYSA-N
XLogP5.33
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine (CID 71656475) is 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine is COc1cccc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)n1.
What is the InChIKey of 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine?
The InChIKey is MRTVIUVYPNOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13(2)24-18-10-20(25-14-7-8-17-19(9-14)28-12-23-17)22-11-15(18)16-5-4-6-21(26-16)27-3/h4-13H,1-3H3,(H2,22,24,25).
What are the key properties of 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine?
2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine has a molecular weight of 391.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-6-yl)-5-(6-methoxy-2-pyridinyl)-4-N-propan-2-ylpyridine-2,4-diamine is sourced from PubChem (CID 71656475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).