(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H22N4O3S — CID 41183265

IUPAC(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)Oc2ccccc21
InChIInChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)21-24-25-22(30-21)23-20(28)19-12-26(14(3)27)17-6-4-5-7-18(17)29-19/h4-11,13,19H,12H2,1-3H3,(H,23,25,28)/t19-/m0/s1
InChIKeyKCMHMKZQWXSVIX-IBGZPJMESA-N
MW422.51 g/mol
LogP4.08
Rot. Bonds4

About (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41183265) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41183265
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)Oc2ccccc21
InChIInChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)21-24-25-22(30-21)23-20(28)19-12-26(14(3)27)17-6-4-5-7-18(17)29-19/h4-11,13,19H,12H2,1-3H3,(H,23,25,28)/t19-/m0/s1
InChIKeyKCMHMKZQWXSVIX-IBGZPJMESA-N
XLogP4.08
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194477
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220
(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100652295
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199209
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 24586548
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24515344
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43036556

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41183265) is (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KCMHMKZQWXSVIX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)21-24-25-22(30-21)23-20(28)19-12-26(14(3)27)17-6-4-5-7-18(17)29-19/h4-11,13,19H,12H2,1-3H3,(H,23,25,28)/t19-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41183265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).