N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide

C20H26N4O3S — CID 166618987

IUPACN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
SMILESC[C@]1(NC(=O)c2ccncc2)CCOC2(CCN(Cc3cscn3)CC2)[C@@H]1O
InChIInChI=1S/C20H26N4O3S/c1-19(23-17(25)15-2-7-21-8-3-15)6-11-27-20(18(19)26)4-9-24(10-5-20)12-16-13-28-14-22-16/h2-3,7-8,13-14,18,26H,4-6,9-12H2,1H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyIJMAJNCHHMLJGD-MOPGFXCFSA-N
MW402.52 g/mol
LogP1.84
Rot. Bonds4

About N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide (PubChem CID 166618987) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
PubChem CID166618987
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
SMILESC[C@]1(NC(=O)c2ccncc2)CCOC2(CCN(Cc3cscn3)CC2)[C@@H]1O
InChIInChI=1S/C20H26N4O3S/c1-19(23-17(25)15-2-7-21-8-3-15)6-11-27-20(18(19)26)4-9-24(10-5-20)12-16-13-28-14-22-16/h2-3,7-8,13-14,18,26H,4-6,9-12H2,1H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyIJMAJNCHHMLJGD-MOPGFXCFSA-N
XLogP1.84
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 137345173
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
(5S,6S)-8-(1,3-thiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110155828
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
CID 169421567
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 171708873
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 137336214
N-[(4R,5S)-5-hydroxy-4-methyl-9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137336138
N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide
CID 135109800

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide (CID 166618987) is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide is C[C@]1(NC(=O)c2ccncc2)CCOC2(CCN(Cc3cscn3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The InChIKey is IJMAJNCHHMLJGD-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-19(23-17(25)15-2-7-21-8-3-15)6-11-27-20(18(19)26)4-9-24(10-5-20)12-16-13-28-14-22-16/h2-3,7-8,13-14,18,26H,4-6,9-12H2,1H3,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 166618987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).