N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

C21H29N3O4S2 — CID 24643389

IUPACN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
SMILESCCN1CC(CN(C)C(=O)CCCN(C)S(=O)(=O)c2cccs2)Oc2ccccc21
InChIInChI=1S/C21H29N3O4S2/c1-4-24-16-17(28-19-10-6-5-9-18(19)24)15-22(2)20(25)11-7-13-23(3)30(26,27)21-12-8-14-29-21/h5-6,8-10,12,14,17H,4,7,11,13,15-16H2,1-3H3
InChIKeyBTGWPKXHHBABMZ-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.89
Rot. Bonds9

About N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (PubChem CID 24643389) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.

Molecular Properties

Compound NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
PubChem CID24643389
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
SMILESCCN1CC(CN(C)C(=O)CCCN(C)S(=O)(=O)c2cccs2)Oc2ccccc21
InChIInChI=1S/C21H29N3O4S2/c1-4-24-16-17(28-19-10-6-5-9-18(19)24)15-22(2)20(25)11-7-13-23(3)30(26,27)21-12-8-14-29-21/h5-6,8-10,12,14,17H,4,7,11,13,15-16H2,1-3H3
InChIKeyBTGWPKXHHBABMZ-UHFFFAOYSA-N
XLogP2.89
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24639156
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864
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-butyl-N-methylthiophene-2-sulfonamide
CID 4992196
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (CID 24643389) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.
What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is CCN1CC(CN(C)C(=O)CCCN(C)S(=O)(=O)c2cccs2)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The InChIKey is BTGWPKXHHBABMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-4-24-16-17(28-19-10-6-5-9-18(19)24)15-22(2)20(25)11-7-13-23(3)30(26,27)21-12-8-14-29-21/h5-6,8-10,12,14,17H,4,7,11,13,15-16H2,1-3H3.
What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide has a molecular weight of 451.61 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is sourced from PubChem (CID 24643389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).