2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide

C18H20N6OS2 — CID 67052075

IUPAC2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc(-c2nccs2)nc(-c2cccs2)n1
InChIInChI=1S/C18H20N6OS2/c25-16(12-24-7-2-4-19-5-8-24)22-15-11-13(18-20-6-10-27-18)21-17(23-15)14-3-1-9-26-14/h1,3,6,9-11,19H,2,4-5,7-8,12H2,(H,21,22,23,25)
InChIKeyMUJDUHIXNXVUSR-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.56
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide

2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide (PubChem CID 67052075) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide
PubChem CID67052075
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC Name2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc(-c2nccs2)nc(-c2cccs2)n1
InChIInChI=1S/C18H20N6OS2/c25-16(12-24-7-2-4-19-5-8-24)22-15-11-13(18-20-6-10-27-18)21-17(23-15)14-3-1-9-26-14/h1,3,6,9-11,19H,2,4-5,7-8,12H2,(H,21,22,23,25)
InChIKeyMUJDUHIXNXVUSR-UHFFFAOYSA-N
XLogP2.56
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide (CID 67052075) is 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide is O=C(CN1CCCNCC1)Nc1cc(-c2nccs2)nc(-c2cccs2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide?
The InChIKey is MUJDUHIXNXVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS2/c25-16(12-24-7-2-4-19-5-8-24)22-15-11-13(18-20-6-10-27-18)21-17(23-15)14-3-1-9-26-14/h1,3,6,9-11,19H,2,4-5,7-8,12H2,(H,21,22,23,25).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide?
2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 67052075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).