2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

C22H26ClN3O3S — CID 34943168

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCC1CCN([C@H](CNC(=O)CN2C(=O)COc3ccc(Cl)cc32)c2cccs2)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-15-6-8-25(9-7-15)18(20-3-2-10-30-20)12-24-21(27)13-26-17-11-16(23)4-5-19(17)29-14-22(26)28/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeyMODCBIADEMJZPC-GOSISDBHSA-N
MW447.99 g/mol
LogP3.72
Rot. Bonds6

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (PubChem CID 34943168) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
PubChem CID34943168
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCC1CCN([C@H](CNC(=O)CN2C(=O)COc3ccc(Cl)cc32)c2cccs2)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-15-6-8-25(9-7-15)18(20-3-2-10-30-20)12-24-21(27)13-26-17-11-16(23)4-5-19(17)29-14-22(26)28/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeyMODCBIADEMJZPC-GOSISDBHSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 39969704
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 39997657
2-(4-chlorophenoxy)-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 35577511
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 112763595
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46603423
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 46438122
4-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide;dihydrochloride
CID 119830784
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55349930
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 87000650
(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30523490

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (CID 34943168) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is CC1CCN([C@H](CNC(=O)CN2C(=O)COc3ccc(Cl)cc32)c2cccs2)CC1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The InChIKey is MODCBIADEMJZPC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-15-6-8-25(9-7-15)18(20-3-2-10-30-20)12-24-21(27)13-26-17-11-16(23)4-5-19(17)29-14-22(26)28/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide has a molecular weight of 447.99 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 34943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).