2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C22H31N3O2S — CID 7465789

IUPAC2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-15(2)12-13-25-21(27)17-9-5-7-11-19(17)24-22(25)28-14-20(26)23-18-10-6-4-8-16(18)3/h5,7,9,11,15-16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyFMFMKTQTERIXED-FUHWJXTLSA-N
MW401.58 g/mol
LogP4.23
Rot. Bonds7

About 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 7465789) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID7465789
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-15(2)12-13-25-21(27)17-9-5-7-11-19(17)24-22(25)28-14-20(26)23-18-10-6-4-8-16(18)3/h5,7,9,11,15-16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyFMFMKTQTERIXED-FUHWJXTLSA-N
XLogP4.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
N-(cyclopentylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465795
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869056
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 42983606
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7989255
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7989252

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 7465789) is 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide is CC(C)CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is FMFMKTQTERIXED-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-15(2)12-13-25-21(27)17-9-5-7-11-19(17)24-22(25)28-14-20(26)23-18-10-6-4-8-16(18)3/h5,7,9,11,15-16,18H,4,6,8,10,12-14H2,1-3H3,(H,23,26)/t16-,18+/m0/s1.
What are the key properties of 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 7465789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).