(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

C21H23N5O2S — CID 170511135

IUPAC(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1cscn1)[C@@H]1C[C@H]2CCN(Cc3cc(-c4cccnc4)no3)C[C@H]21
InChIInChI=1S/C21H23N5O2S/c27-21(23-9-16-12-29-13-24-16)18-6-14-3-5-26(11-19(14)18)10-17-7-20(25-28-17)15-2-1-4-22-8-15/h1-2,4,7-8,12-14,18-19H,3,5-6,9-11H2,(H,23,27)/t14-,18-,19-/m1/s1
InChIKeyNNYMYCGTQBALAY-NIKGAXFTSA-N
MW409.52 g/mol
LogP2.97
Rot. Bonds6

About (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 170511135) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID170511135
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1cscn1)[C@@H]1C[C@H]2CCN(Cc3cc(-c4cccnc4)no3)C[C@H]21
InChIInChI=1S/C21H23N5O2S/c27-21(23-9-16-12-29-13-24-16)18-6-14-3-5-26(11-19(14)18)10-17-7-20(25-28-17)15-2-1-4-22-8-15/h1-2,4,7-8,12-14,18-19H,3,5-6,9-11H2,(H,23,27)/t14-,18-,19-/m1/s1
InChIKeyNNYMYCGTQBALAY-NIKGAXFTSA-N
XLogP2.97
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide with MolForge

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 91777300
6,6-dimethyl-5-oxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-3-carboxamide
CID 118780109
N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 131913778
(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
CID 162056146
2-[(3-phenyl-1,2-oxazol-5-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977205
(2S,3aS,7aR)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 98811084
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 135089018
4-(hydroxymethyl)-1-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 56752239
[5-[[3-(2-pyridin-3-yl-4-pyridinyl)pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 50963081
N-[[8-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide
CID 171907297
2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetic acid
CID 82282715
5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 91838613

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 170511135) is (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is O=C(NCc1cscn1)[C@@H]1C[C@H]2CCN(Cc3cc(-c4cccnc4)no3)C[C@H]21.
What is the InChIKey of (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is NNYMYCGTQBALAY-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-21(23-9-16-12-29-13-24-16)18-6-14-3-5-26(11-19(14)18)10-17-7-20(25-28-17)15-2-1-4-22-8-15/h1-2,4,7-8,12-14,18-19H,3,5-6,9-11H2,(H,23,27)/t14-,18-,19-/m1/s1.
What are the key properties of (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-3-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 170511135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).