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

C20H28N4O3S — CID 137336138

IUPACN-[(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
SMILESCC(=O)N[C@]1(C)CCOC2(CCN(Cc3ccc(-c4ccn[nH]4)s3)CC2)[C@H]1O
InChIInChI=1S/C20H28N4O3S/c1-14(25)22-19(2)8-12-27-20(18(19)26)6-10-24(11-7-20)13-15-3-4-17(28-15)16-5-9-21-23-16/h3-5,9,18,26H,6-8,10-13H2,1-2H3,(H,21,23)(H,22,25)/t18-,19+/m0/s1
InChIKeyJGLCPPXAUQPYIN-RBUKOAKNSA-N
MW404.54 g/mol
LogP2.15
Rot. Bonds4

About 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

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 (PubChem CID 137336138) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137336138
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[(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
SMILESCC(=O)N[C@]1(C)CCOC2(CCN(Cc3ccc(-c4ccn[nH]4)s3)CC2)[C@H]1O
InChIInChI=1S/C20H28N4O3S/c1-14(25)22-19(2)8-12-27-20(18(19)26)6-10-24(11-7-20)13-15-3-4-17(28-15)16-5-9-21-23-16/h3-5,9,18,26H,6-8,10-13H2,1-2H3,(H,21,23)(H,22,25)/t18-,19+/m0/s1
InChIKeyJGLCPPXAUQPYIN-RBUKOAKNSA-N
XLogP2.15
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-ol
CID 56755407
1'-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56887580
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56906495
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@]1(C)CCOC2(CCN(Cc3ccc(-c4ccn[nH]4)s3)CC2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is JGLCPPXAUQPYIN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14(25)22-19(2)8-12-27-20(18(19)26)6-10-24(11-7-20)13-15-3-4-17(28-15)16-5-9-21-23-16/h3-5,9,18,26H,6-8,10-13H2,1-2H3,(H,21,23)(H,22,25)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137336138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).