2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C26H29N3O3S — CID 24579327

IUPAC2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CSc1nc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H29N3O3S/c1-16(2)24(18-10-11-21-22(14-18)32-13-5-12-31-21)28-23(30)15-33-26-19-6-3-4-7-20(19)27-25(29-26)17-8-9-17/h3-4,6-7,10-11,14,16-17,24H,5,8-9,12-13,15H2,1-2H3,(H,28,30)
InChIKeyFAVRSKFPJCQUOJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.27
Rot. Bonds7

About 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 24579327) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
PubChem CID24579327
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CSc1nc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H29N3O3S/c1-16(2)24(18-10-11-21-22(14-18)32-13-5-12-31-21)28-23(30)15-33-26-19-6-3-4-7-20(19)27-25(29-26)17-8-9-17/h3-4,6-7,10-11,14,16-17,24H,5,8-9,12-13,15H2,1-2H3,(H,28,30)
InChIKeyFAVRSKFPJCQUOJ-UHFFFAOYSA-N
XLogP5.27
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 40751497
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24574004
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41217861
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide
CID 24579416
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41113087
N-[1-[4-[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]phenyl]ethyl]acetamide
CID 24579384

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 24579327) is 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CSc1nc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The InChIKey is FAVRSKFPJCQUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-16(2)24(18-10-11-21-22(14-18)32-13-5-12-31-21)28-23(30)15-33-26-19-6-3-4-7-20(19)27-25(29-26)17-8-9-17/h3-4,6-7,10-11,14,16-17,24H,5,8-9,12-13,15H2,1-2H3,(H,28,30).
What are the key properties of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 463.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 24579327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).