1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide

C22H26N4O2S — CID 1088072

IUPAC1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccccc4)n2)CCCC3)CC1
InChIInChI=1S/C22H26N4O2S/c23-21(28)16-10-12-26(13-11-16)19(27)14-29-22-24-18-9-5-4-8-17(18)20(25-22)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,23,28)
InChIKeyGTSGZDUBHYDRCX-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide

1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 1088072) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
PubChem CID1088072
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccccc4)n2)CCCC3)CC1
InChIInChI=1S/C22H26N4O2S/c23-21(28)16-10-12-26(13-11-16)19(27)14-29-22-24-18-9-5-4-8-17(18)20(25-22)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,23,28)
InChIKeyGTSGZDUBHYDRCX-UHFFFAOYSA-N
XLogP2.84
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide (CID 1088072) is 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccccc4)n2)CCCC3)CC1.
What is the InChIKey of 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The InChIKey is GTSGZDUBHYDRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c23-21(28)16-10-12-26(13-11-16)19(27)14-29-22-24-18-9-5-4-8-17(18)20(25-22)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,23,28).
What are the key properties of 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 1088072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).