N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide

C21H19N5O4S — CID 18101534

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(NC2CC2)c2ccccc2n1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N5O4S/c27-18(25-20(28)23-13-7-8-16-17(9-13)30-11-29-16)10-31-21-24-15-4-2-1-3-14(15)19(26-21)22-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2,(H,22,24,26)(H2,23,25,27,28)
InChIKeyVEZATANPZNJSLZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.37
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide (PubChem CID 18101534) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
PubChem CID18101534
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(NC2CC2)c2ccccc2n1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N5O4S/c27-18(25-20(28)23-13-7-8-16-17(9-13)30-11-29-16)10-31-21-24-15-4-2-1-3-14(15)19(26-21)22-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2,(H,22,24,26)(H2,23,25,27,28)
InChIKeyVEZATANPZNJSLZ-UHFFFAOYSA-N
XLogP3.37
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 3496271
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55517842
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 17412559
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
CID 87633680
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 43040945
N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
CID 117089739
2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 3656022
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18101525
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2632918
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496026

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide (CID 18101534) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc(NC2CC2)c2ccccc2n1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is VEZATANPZNJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-18(25-20(28)23-13-7-8-16-17(9-13)30-11-29-16)10-31-21-24-15-4-2-1-3-14(15)19(26-21)22-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2,(H,22,24,26)(H2,23,25,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 437.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18101534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).