N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C25H25N3O6S — CID 78314116

IUPACN,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC2C(=O)N(Cc3ccc4c(c3)OCO4)C(=S)NC2C1
InChIInChI=1S/C25H25N3O6S/c29-23(26-10-14-1-5-19-21(7-14)33-12-31-19)16-3-4-17-18(9-16)27-25(35)28(24(17)30)11-15-2-6-20-22(8-15)34-13-32-20/h1-2,5-8,16-18H,3-4,9-13H2,(H,26,29)(H,27,35)
InChIKeyYVKLJURACGZSQP-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.46
Rot. Bonds5

About N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 78314116) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID78314116
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC2C(=O)N(Cc3ccc4c(c3)OCO4)C(=S)NC2C1
InChIInChI=1S/C25H25N3O6S/c29-23(26-10-14-1-5-19-21(7-14)33-12-31-19)16-3-4-17-18(9-16)27-25(35)28(24(17)30)11-15-2-6-20-22(8-15)34-13-32-20/h1-2,5-8,16-18H,3-4,9-13H2,(H,26,29)(H,27,35)
InChIKeyYVKLJURACGZSQP-UHFFFAOYSA-N
XLogP2.46
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78344297
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
CID 73340527
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78314840
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
CID 73340536
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 78314116) is N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCC2C(=O)N(Cc3ccc4c(c3)OCO4)C(=S)NC2C1.
What is the InChIKey of N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is YVKLJURACGZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c29-23(26-10-14-1-5-19-21(7-14)33-12-31-19)16-3-4-17-18(9-16)27-25(35)28(24(17)30)11-15-2-6-20-22(8-15)34-13-32-20/h1-2,5-8,16-18H,3-4,9-13H2,(H,26,29)(H,27,35).
What are the key properties of N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).