4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide

C22H22N4O3S — CID 56567481

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
SMILESCn1ccnc1Sc1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-25-13-12-23-22(25)30-17-8-6-16(7-9-17)24-20(27)10-11-21(28)26-14-15-29-19-5-3-2-4-18(19)26/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27)
InChIKeyNIBBGNAWABVRLN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.72
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide (PubChem CID 56567481) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
PubChem CID56567481
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
SMILESCn1ccnc1Sc1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-25-13-12-23-22(25)30-17-8-6-16(7-9-17)24-20(27)10-11-21(28)26-14-15-29-19-5-3-2-4-18(19)26/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27)
InChIKeyNIBBGNAWABVRLN-UHFFFAOYSA-N
XLogP3.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide
CID 47138421
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]butanamide
CID 56562616
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55497406
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
2-(2-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 51297425
2-(cyclopropylmethylamino)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 119699001
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
CID 56583111
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide (CID 56567481) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide is Cn1ccnc1Sc1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide?
The InChIKey is NIBBGNAWABVRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-13-12-23-22(25)30-17-8-6-16(7-9-17)24-20(27)10-11-21(28)26-14-15-29-19-5-3-2-4-18(19)26/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide has a molecular weight of 422.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide is sourced from PubChem (CID 56567481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).