N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide

C20H26N4O4S — CID 135109800

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3ccsc3)CC2)[C@H]1O
InChIInChI=1S/C20H26N4O4S/c1-19(22-16(25)15-11-21-13-23(15)2)6-9-28-20(18(19)27)4-7-24(8-5-20)17(26)14-3-10-29-12-14/h3,10-13,18,27H,4-9H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyWXCNPSGMRANFIA-RBUKOAKNSA-N
MW418.52 g/mol
LogP1.43
Rot. Bonds3

About N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide (PubChem CID 135109800) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide
PubChem CID135109800
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3ccsc3)CC2)[C@H]1O
InChIInChI=1S/C20H26N4O4S/c1-19(22-16(25)15-11-21-13-23(15)2)6-9-28-20(18(19)27)4-7-24(8-5-20)17(26)14-3-10-29-12-14/h3,10-13,18,27H,4-9H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyWXCNPSGMRANFIA-RBUKOAKNSA-N
XLogP1.43
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-[(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)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135110996
N-[(4S,5R)-9-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420489
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-oxazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1H-imidazole-5-carboxamide
CID 171322656
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
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
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-[(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
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of 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) is N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3ccsc3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is WXCNPSGMRANFIA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-19(22-16(25)15-11-21-13-23(15)2)6-9-28-20(18(19)27)4-7-24(8-5-20)17(26)14-3-10-29-12-14/h3,10-13,18,27H,4-9H2,1-2H3,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 135109800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).