2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C20H27N5O2S — CID 136682518

IUPAC2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=C(CN1CCCCCC1)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H27N5O2S/c26-17-13-16(20-21-7-12-28-20)22-19(23-17)15-5-10-25(11-6-15)18(27)14-24-8-3-1-2-4-9-24/h7,12-13,15H,1-6,8-11,14H2,(H,22,23,26)
InChIKeyXJYLTXBTIYOZQU-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.48
Rot. Bonds4

About 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136682518) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID136682518
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=C(CN1CCCCCC1)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H27N5O2S/c26-17-13-16(20-21-7-12-28-20)22-19(23-17)15-5-10-25(11-6-15)18(27)14-24-8-3-1-2-4-9-24/h7,12-13,15H,1-6,8-11,14H2,(H,22,23,26)
InChIKeyXJYLTXBTIYOZQU-UHFFFAOYSA-N
XLogP2.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 136682518) is 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is O=C(CN1CCCCCC1)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is XJYLTXBTIYOZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c26-17-13-16(20-21-7-12-28-20)22-19(23-17)15-5-10-25(11-6-15)18(27)14-24-8-3-1-2-4-9-24/h7,12-13,15H,1-6,8-11,14H2,(H,22,23,26).
What are the key properties of 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 401.54 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136682518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).