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

C19H25N5O3S — CID 137345173

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
SMILESC[C@@]1(NC(=O)c2cnccn2)CCOC2(CCN(Cc3cscn3)CC2)[C@H]1O
InChIInChI=1S/C19H25N5O3S/c1-18(23-16(25)15-10-20-5-6-21-15)4-9-27-19(17(18)26)2-7-24(8-3-19)11-14-12-28-13-22-14/h5-6,10,12-13,17,26H,2-4,7-9,11H2,1H3,(H,23,25)/t17-,18+/m0/s1
InChIKeySVSUZZAHCSZVMQ-ZWKOTPCHSA-N
MW403.51 g/mol
LogP1.24
Rot. Bonds4

About 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

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 (PubChem CID 137345173) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
PubChem CID137345173
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
SMILESC[C@@]1(NC(=O)c2cnccn2)CCOC2(CCN(Cc3cscn3)CC2)[C@H]1O
InChIInChI=1S/C19H25N5O3S/c1-18(23-16(25)15-10-20-5-6-21-15)4-9-27-19(17(18)26)2-7-24(8-3-19)11-14-12-28-13-22-14/h5-6,10,12-13,17,26H,2-4,7-9,11H2,1H3,(H,23,25)/t17-,18+/m0/s1
InChIKeySVSUZZAHCSZVMQ-ZWKOTPCHSA-N
XLogP1.24
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[(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
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-[(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
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
(5S,6S)-8-(1,3-thiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110155828
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide
CID 169422223
2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 169412491
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
N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 169418603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(NC(=O)c2cnccn2)CCOC2(CCN(Cc3cscn3)CC2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is SVSUZZAHCSZVMQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-18(23-16(25)15-10-20-5-6-21-15)4-9-27-19(17(18)26)2-7-24(8-3-19)11-14-12-28-13-22-14/h5-6,10,12-13,17,26H,2-4,7-9,11H2,1H3,(H,23,25)/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 403.51 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).