1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide

C19H30N4O4S — CID 135117583

IUPAC1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)CSC)CC3)[C@H]2O)cn1
InChIInChI=1S/C19H30N4O4S/c1-4-23-12-14(11-20-23)16(25)21-18(2)7-10-27-19(17(18)26)5-8-22(9-6-19)15(24)13-28-3/h11-12,17,26H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m0/s1
InChIKeyAYNGQRQXMINHKR-ZWKOTPCHSA-N
MW410.54 g/mol
LogP0.90
Rot. Bonds5

About 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide

1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide (PubChem CID 135117583) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
PubChem CID135117583
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)CSC)CC3)[C@H]2O)cn1
InChIInChI=1S/C19H30N4O4S/c1-4-23-12-14(11-20-23)16(25)21-18(2)7-10-27-19(17(18)26)5-8-22(9-6-19)15(24)13-28-3/h11-12,17,26H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m0/s1
InChIKeyAYNGQRQXMINHKR-ZWKOTPCHSA-N
XLogP0.90
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 169421077
N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137336905
N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid
CID 154917476
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
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
(1-ethylpyrazol-4-yl)-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 110156225
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
N-(2-amino-2-methylpropyl)-1-ethylpyrazole-4-carboxamide
CID 119627511
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
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
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-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide (CID 135117583) is 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide is CCn1cc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)CSC)CC3)[C@H]2O)cn1.
What is the InChIKey of 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide?
The InChIKey is AYNGQRQXMINHKR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-4-23-12-14(11-20-23)16(25)21-18(2)7-10-27-19(17(18)26)5-8-22(9-6-19)15(24)13-28-3/h11-12,17,26H,4-10,13H2,1-3H3,(H,21,25)/t17-,18+/m0/s1.
What are the key properties of 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide?
1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 135117583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).