1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide

C22H29N5O5S — CID 4078231

IUPAC1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)CC1
InChIInChI=1S/C22H29N5O5S/c1-15-4-10-27(11-5-15)33(31,32)17-2-3-19-18(12-17)22(30)26(14-24-19)13-20(28)25-8-6-16(7-9-25)21(23)29/h2-3,12,14-16H,4-11,13H2,1H3,(H2,23,29)
InChIKeyUCGBIDVUVVCQAU-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.54
Rot. Bonds5

About 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide

1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide (PubChem CID 4078231) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide
PubChem CID4078231
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)CC1
InChIInChI=1S/C22H29N5O5S/c1-15-4-10-27(11-5-15)33(31,32)17-2-3-19-18(12-17)22(30)26(14-24-19)13-20(28)25-8-6-16(7-9-25)21(23)29/h2-3,12,14-16H,4-11,13H2,1H3,(H2,23,29)
InChIKeyUCGBIDVUVVCQAU-UHFFFAOYSA-N
XLogP0.54
TPSA135.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide (CID 4078231) is 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide is CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)CC1.
What is the InChIKey of 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is UCGBIDVUVVCQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-15-4-10-27(11-5-15)33(31,32)17-2-3-19-18(12-17)22(30)26(14-24-19)13-20(28)25-8-6-16(7-9-25)21(23)29/h2-3,12,14-16H,4-11,13H2,1H3,(H2,23,29).
What are the key properties of 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide?
1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 4078231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).