1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide

C22H23N5O2S — CID 17434076

IUPAC1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)C1
InChIInChI=1S/C22H23N5O2S/c23-20(29)15-7-6-12-27(13-15)19(28)14-30-22-25-18-11-5-4-10-17(18)21(26-22)24-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H2,23,29)(H,24,25,26)
InChIKeyPDEPJDWTZVVOGH-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide

1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 17434076) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
PubChem CID17434076
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)C1
InChIInChI=1S/C22H23N5O2S/c23-20(29)15-7-6-12-27(13-15)19(28)14-30-22-25-18-11-5-4-10-17(18)21(26-22)24-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H2,23,29)(H,24,25,26)
InChIKeyPDEPJDWTZVVOGH-UHFFFAOYSA-N
XLogP3.19
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
(3S)-1-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8731392
(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
CID 8807532
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8582066
(3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxamide
CID 9118937
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide (CID 17434076) is 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)C1.
What is the InChIKey of 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is PDEPJDWTZVVOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c23-20(29)15-7-6-12-27(13-15)19(28)14-30-22-25-18-11-5-4-10-17(18)21(26-22)24-16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2,(H2,23,29)(H,24,25,26).
What are the key properties of 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 17434076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).