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5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine

C21H26N6S — CID 170057226

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine
SMILESCC(Nc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N)c1ccncc1
InChIInChI=1S/C21H26N6S/c1-14(15-3-7-23-8-4-15)26-18-11-17(12-24-20(18)22)19-13-25-21(28-19)16-5-9-27(2)10-6-16/h3-4,7-8,11-14,16,26H,5-6,9-10H2,1-2H3,(H2,22,24)
InChIKeyYZKBMNBAUVOWFW-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.16
Rot. Bonds5

About 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine

5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine (PubChem CID 170057226) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine
PubChem CID170057226
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine
SMILESCC(Nc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N)c1ccncc1
InChIInChI=1S/C21H26N6S/c1-14(15-3-7-23-8-4-15)26-18-11-17(12-24-20(18)22)19-13-25-21(28-19)16-5-9-27(2)10-6-16/h3-4,7-8,11-14,16,26H,5-6,9-10H2,1-2H3,(H2,22,24)
InChIKeyYZKBMNBAUVOWFW-UHFFFAOYSA-N
XLogP4.16
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine?
The IUPAC name of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine (CID 170057226) is 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine.
What is the SMILES notation for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine?
The canonical SMILES for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine is CC(Nc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N)c1ccncc1.
What is the InChIKey of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine?
The InChIKey is YZKBMNBAUVOWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S/c1-14(15-3-7-23-8-4-15)26-18-11-17(12-24-20(18)22)19-13-25-21(28-19)16-5-9-27(2)10-6-16/h3-4,7-8,11-14,16,26H,5-6,9-10H2,1-2H3,(H2,22,24).
What are the key properties of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine?
5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine has a molecular weight of 394.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine is sourced from PubChem (CID 170057226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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