(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H23N3O4S — CID 155510427

IUPAC(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2
InChIInChI=1S/C16H23N3O4S/c1-11(2)10-24(21,22)19-8-13-6-14(15(9-19)23-13)16(20)18-12-4-3-5-17-7-12/h3-5,7,11,13-15H,6,8-10H2,1-2H3,(H,18,20)/t13-,14-,15-/m0/s1
InChIKeyVVWLJWOCUJACNR-KKUMJFAQSA-N
MW353.44 g/mol
LogP1.10
Rot. Bonds5

About (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155510427) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155510427
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2
InChIInChI=1S/C16H23N3O4S/c1-11(2)10-24(21,22)19-8-13-6-14(15(9-19)23-13)16(20)18-12-4-3-5-17-7-12/h3-5,7,11,13-15H,6,8-10H2,1-2H3,(H,18,20)/t13-,14-,15-/m0/s1
InChIKeyVVWLJWOCUJACNR-KKUMJFAQSA-N
XLogP1.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141739
(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133144254
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
trans-(1R,2R)-2-methyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 131159605
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
(2R,3aR,7aR)-6-ethyl-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124830487
(1S,5S,6S)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 134690098
(1S,5R,6R)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141250
(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141488

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155510427) is (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is VVWLJWOCUJACNR-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11(2)10-24(21,22)19-8-13-6-14(15(9-19)23-13)16(20)18-12-4-3-5-17-7-12/h3-5,7,11,13-15H,6,8-10H2,1-2H3,(H,18,20)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).