1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C19H21N7OS — CID 10294111

IUPAC1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1
InChIInChI=1S/C19H21N7OS/c1-25-9-11-26(12-10-25)17-4-2-3-15(21-17)23-19(27)24-16-13-28-18(22-16)14-5-7-20-8-6-14/h2-8,13H,9-12H2,1H3,(H2,21,23,24,27)
InChIKeyVSFIYAYRTKMILQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.00
Rot. Bonds4

About 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 10294111) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID10294111
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1
InChIInChI=1S/C19H21N7OS/c1-25-9-11-26(12-10-25)17-4-2-3-15(21-17)23-19(27)24-16-13-28-18(22-16)14-5-7-20-8-6-14/h2-8,13H,9-12H2,1H3,(H2,21,23,24,27)
InChIKeyVSFIYAYRTKMILQ-UHFFFAOYSA-N
XLogP3.00
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 10294111) is 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is CN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1.
What is the InChIKey of 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is VSFIYAYRTKMILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-25-9-11-26(12-10-25)17-4-2-3-15(21-17)23-19(27)24-16-13-28-18(22-16)14-5-7-20-8-6-14/h2-8,13H,9-12H2,1H3,(H2,21,23,24,27).
What are the key properties of 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 395.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 10294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).