2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C22H24N4O3S — CID 3496271

IUPAC2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C22H24N4O3S/c1-14(2)9-10-23-20(27)12-30-22-25-17-6-4-3-5-16(17)21(26-22)24-15-7-8-18-19(11-15)29-13-28-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYKMXELFEOKRPSQ-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.36
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 3496271) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
PubChem CID3496271
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C22H24N4O3S/c1-14(2)9-10-23-20(27)12-30-22-25-17-6-4-3-5-16(17)21(26-22)24-15-7-8-18-19(11-15)29-13-28-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYKMXELFEOKRPSQ-UHFFFAOYSA-N
XLogP4.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496026
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5142318
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 8665776
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 3496271) is 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The InChIKey is YKMXELFEOKRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(2)9-10-23-20(27)12-30-22-25-17-6-4-3-5-16(17)21(26-22)24-15-7-8-18-19(11-15)29-13-28-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3496271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).