N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide

C20H27N3O5S — CID 169414716

IUPACN-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@H]1C[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1
InChIInChI=1S/C20H27N3O5S/c1-3-20(25)22(2)15-8-13-6-7-23(11-14(13)9-15)29(26,27)16-4-5-18-17(10-16)21-19(24)12-28-18/h4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,21,24)/t13-,14-,15+/m1/s1
InChIKeyWMHFZUSSACBTSO-KFWWJZLASA-N
MW421.52 g/mol
LogP1.68
Rot. Bonds4

About N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide

N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide (PubChem CID 169414716) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
PubChem CID169414716
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@H]1C[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1
InChIInChI=1S/C20H27N3O5S/c1-3-20(25)22(2)15-8-13-6-7-23(11-14(13)9-15)29(26,27)16-4-5-18-17(10-16)21-19(24)12-28-18/h4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,21,24)/t13-,14-,15+/m1/s1
InChIKeyWMHFZUSSACBTSO-KFWWJZLASA-N
XLogP1.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide?
The IUPAC name of N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide (CID 169414716) is N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide?
The canonical SMILES for N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide is CCC(=O)N(C)[C@H]1C[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide?
The InChIKey is WMHFZUSSACBTSO-KFWWJZLASA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-3-20(25)22(2)15-8-13-6-7-23(11-14(13)9-15)29(26,27)16-4-5-18-17(10-16)21-19(24)12-28-18/h4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,21,24)/t13-,14-,15+/m1/s1.
What are the key properties of N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide?
N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide has a molecular weight of 421.52 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 169414716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).