N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C22H21N5O4S — CID 42902143

IUPACN-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H21N5O4S/c28-19(23-13-7-8-17-18(10-13)25-21(30)24-17)12-32-22-26-16-6-2-1-5-15(16)20(29)27(22)11-14-4-3-9-31-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,28)(H2,24,25,30)
InChIKeyFHSBMHPFSMHPGT-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.48
Rot. Bonds6

About N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 42902143) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID42902143
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H21N5O4S/c28-19(23-13-7-8-17-18(10-13)25-21(30)24-17)12-32-22-26-16-6-2-1-5-15(16)20(29)27(22)11-14-4-3-9-31-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,28)(H2,24,25,30)
InChIKeyFHSBMHPFSMHPGT-UHFFFAOYSA-N
XLogP2.48
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2090564
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 42902143) is N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is FHSBMHPFSMHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-19(23-13-7-8-17-18(10-13)25-21(30)24-17)12-32-22-26-16-6-2-1-5-15(16)20(29)27(22)11-14-4-3-9-31-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,28)(H2,24,25,30).
What are the key properties of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 451.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42902143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).