(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H20N4O4S2 — CID 41138041

IUPAC(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)n2)s1
InChIInChI=1S/C21H20N4O4S2/c1-12(26)22-9-14-7-8-19(31-14)15-11-30-21(23-15)24-20(28)18-10-25(13(2)27)16-5-3-4-6-17(16)29-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,24,28)/t18-/m0/s1
InChIKeyKMPDPUNJRXMPJV-SFHVURJKSA-N
MW456.55 g/mol
LogP3.26
Rot. Bonds5

About (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41138041) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41138041
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)n2)s1
InChIInChI=1S/C21H20N4O4S2/c1-12(26)22-9-14-7-8-19(31-14)15-11-30-21(23-15)24-20(28)18-10-25(13(2)27)16-5-3-4-6-17(16)29-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,24,28)/t18-/m0/s1
InChIKeyKMPDPUNJRXMPJV-SFHVURJKSA-N
XLogP3.26
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43036556
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 39952290
ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139396
(3R)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41061377
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 55756558
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55874617
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194477
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(N-methylanilino)benzamide
CID 55756263

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41138041) is (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)n2)s1.
What is the InChIKey of (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KMPDPUNJRXMPJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-12(26)22-9-14-7-8-19(31-14)15-11-30-21(23-15)24-20(28)18-10-25(13(2)27)16-5-3-4-6-17(16)29-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,24,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41138041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).