1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide

C24H26N4O6S — CID 135877067

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H26N4O6S/c1-27(15-22-25-19-5-3-2-4-18(19)23(29)26-22)24(30)16-8-10-28(11-9-16)35(31,32)17-6-7-20-21(14-17)34-13-12-33-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,26,29)
InChIKeyNSRBOZBXXISWCB-UHFFFAOYSA-N
MW498.56 g/mol
LogP1.75
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 135877067) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
PubChem CID135877067
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H26N4O6S/c1-27(15-22-25-19-5-3-2-4-18(19)23(29)26-22)24(30)16-8-10-28(11-9-16)35(31,32)17-6-7-20-21(14-17)34-13-12-33-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,26,29)
InChIKeyNSRBOZBXXISWCB-UHFFFAOYSA-N
XLogP1.75
TPSA121.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 55336042
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
2-[3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135781225
N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 36515812
1-ethylsulfonyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 135903946
N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 41292474
N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 32589694
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135843421
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
(3R)-3-N-methyl-3-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 136701479
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide (CID 135877067) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is NSRBOZBXXISWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-27(15-22-25-19-5-3-2-4-18(19)23(29)26-22)24(30)16-8-10-28(11-9-16)35(31,32)17-6-7-20-21(14-17)34-13-12-33-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,26,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 135877067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).