N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C22H28N4O4S — CID 18578762

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2
InChIInChI=1S/C22H28N4O4S/c1-25(2)9-10-26-17-6-4-3-5-16(17)21(24-22(26)28)31-14-20(27)23-15-7-8-18-19(13-15)30-12-11-29-18/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,23,27)
InChIKeyHFQWDGQAKDOFRB-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.19
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578762) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578762
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2
InChIInChI=1S/C22H28N4O4S/c1-25(2)9-10-26-17-6-4-3-5-16(17)21(24-22(26)28)31-14-20(27)23-15-7-8-18-19(13-15)30-12-11-29-18/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,23,27)
InChIKeyHFQWDGQAKDOFRB-UHFFFAOYSA-N
XLogP2.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578762) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is HFQWDGQAKDOFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-25(2)9-10-26-17-6-4-3-5-16(17)21(24-22(26)28)31-14-20(27)23-15-7-8-18-19(13-15)30-12-11-29-18/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).