2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C30H28N6O2S — CID 164829060

IUPAC2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4n3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(33-24)29(38)36(19-32-25)27(23-5-3-2-4-6-23)28(37)34-30-31-15-18-39-30/h2-12,15,18-19,21,27H,13-14,16-17H2,1H3,(H,31,34,37)
InChIKeyCQSPHAGHHFITRZ-UHFFFAOYSA-N
MW536.66 g/mol
LogP4.95
Rot. Bonds6

About 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164829060) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164829060
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4n3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(33-24)29(38)36(19-32-25)27(23-5-3-2-4-6-23)28(37)34-30-31-15-18-39-30/h2-12,15,18-19,21,27H,13-14,16-17H2,1H3,(H,31,34,37)
InChIKeyCQSPHAGHHFITRZ-UHFFFAOYSA-N
XLogP4.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164829060) is 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4n3)cc2)CC1.
What is the InChIKey of 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CQSPHAGHHFITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(33-24)29(38)36(19-32-25)27(23-5-3-2-4-6-23)28(37)34-30-31-15-18-39-30/h2-12,15,18-19,21,27H,13-14,16-17H2,1H3,(H,31,34,37).
What are the key properties of 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 536.66 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164829060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).