N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide

C17H22N4O4 — CID 110126922

IUPACN-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC[C@@H]1O
InChIInChI=1S/C17H22N4O4/c1-9-8-12(15-10(2)20-25-16(15)18-9)17(24)21-6-4-13(19-11(3)22)14(23)5-7-21/h8,13-14,23H,4-7H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyVJEOAWHUIOOPMI-KBPBESRZSA-N
MW346.39 g/mol
LogP0.94
Rot. Bonds2

About N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide

N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide (PubChem CID 110126922) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
PubChem CID110126922
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC[C@@H]1O
InChIInChI=1S/C17H22N4O4/c1-9-8-12(15-10(2)20-25-16(15)18-9)17(24)21-6-4-13(19-11(3)22)14(23)5-7-21/h8,13-14,23H,4-7H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyVJEOAWHUIOOPMI-KBPBESRZSA-N
XLogP0.94
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 86983183
[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97198788
6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119135858
[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 19590825
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281
3-[1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56712868
1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258854
(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124961535
(3aR,7aS)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138378781

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide (CID 110126922) is N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide?
The InChIKey is VJEOAWHUIOOPMI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-9-8-12(15-10(2)20-25-16(15)18-9)17(24)21-6-4-13(19-11(3)22)14(23)5-7-21/h8,13-14,23H,4-7H2,1-3H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide?
N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide has a molecular weight of 346.39 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide is sourced from PubChem (CID 110126922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).