N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C20H27N3O2S2 — CID 52509829

IUPACN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCN1C[C@@H](CN(C)C(=O)CCSCc2csc(C)n2)Oc2ccccc21
InChIInChI=1S/C20H27N3O2S2/c1-4-23-12-17(25-19-8-6-5-7-18(19)23)11-22(3)20(24)9-10-26-13-16-14-27-15(2)21-16/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m1/s1
InChIKeyRRYFBCCKSKTVEA-QGZVFWFLSA-N
MW405.59 g/mol
LogP3.82
Rot. Bonds8

About N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 52509829) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID52509829
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCN1C[C@@H](CN(C)C(=O)CCSCc2csc(C)n2)Oc2ccccc21
InChIInChI=1S/C20H27N3O2S2/c1-4-23-12-17(25-19-8-6-5-7-18(19)23)11-22(3)20(24)9-10-26-13-16-14-27-15(2)21-16/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m1/s1
InChIKeyRRYFBCCKSKTVEA-QGZVFWFLSA-N
XLogP3.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylacetamide
CID 94797770
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24643389
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24551475
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
CID 41283047
N-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-2-oxoethyl]-3-methylbenzamide
CID 46656096
3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea
CID 51471427
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylpropanamide
CID 24551485
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 95147952
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 52509829) is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is CCN1C[C@@H](CN(C)C(=O)CCSCc2csc(C)n2)Oc2ccccc21.
What is the InChIKey of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is RRYFBCCKSKTVEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-4-23-12-17(25-19-8-6-5-7-18(19)23)11-22(3)20(24)9-10-26-13-16-14-27-15(2)21-16/h5-8,14,17H,4,9-13H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 405.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 52509829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).