(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide

C20H26N4O3S — CID 8807532

IUPAC(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
SMILESCC[C@H](C)n1c(SCC(=O)N2CCC[C@H](C(N)=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O3S/c1-3-13(2)24-19(27)15-8-4-5-9-16(15)22-20(24)28-12-17(25)23-10-6-7-14(11-23)18(21)26/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H2,21,26)/t13-,14-/m0/s1
InChIKeyAWBUPBNDTDXNAI-KBPBESRZSA-N
MW402.52 g/mol
LogP2.18
Rot. Bonds6

About (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide

(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 8807532) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
PubChem CID8807532
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
SMILESCC[C@H](C)n1c(SCC(=O)N2CCC[C@H](C(N)=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O3S/c1-3-13(2)24-19(27)15-8-4-5-9-16(15)22-20(24)28-12-17(25)23-10-6-7-14(11-23)18(21)26/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H2,21,26)/t13-,14-/m0/s1
InChIKeyAWBUPBNDTDXNAI-KBPBESRZSA-N
XLogP2.18
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide with MolForge

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Related Compounds

2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one
CID 11933611
(2R)-1-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8807529
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 17434076
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide (CID 8807532) is (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide is CC[C@H](C)n1c(SCC(=O)N2CCC[C@H](C(N)=O)C2)nc2ccccc2c1=O.
What is the InChIKey of (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is AWBUPBNDTDXNAI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-13(2)24-19(27)15-8-4-5-9-16(15)22-20(24)28-12-17(25)23-10-6-7-14(11-23)18(21)26/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H2,21,26)/t13-,14-/m0/s1.
What are the key properties of (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8807532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).