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

C20H25N5O4S — CID 135110996

IUPACN-[(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
SMILESCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3csc(-c4ncccn4)n3)CC2)[C@H]1O
InChIInChI=1S/C20H25N5O4S/c1-13(26)24-19(2)6-11-29-20(18(19)28)4-9-25(10-5-20)17(27)14-12-30-16(23-14)15-21-7-3-8-22-15/h3,7-8,12,18,28H,4-6,9-11H2,1-2H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyRRWSGGPNROHJSJ-RBUKOAKNSA-N
MW431.52 g/mol
LogP1.25
Rot. Bonds3

About 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

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 (PubChem CID 135110996) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135110996
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[(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
SMILESCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3csc(-c4ncccn4)n3)CC2)[C@H]1O
InChIInChI=1S/C20H25N5O4S/c1-13(26)24-19(2)6-11-29-20(18(19)28)4-9-25(10-5-20)17(27)14-12-30-16(23-14)15-21-7-3-8-22-15/h3,7-8,12,18,28H,4-6,9-11H2,1-2H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyRRWSGGPNROHJSJ-RBUKOAKNSA-N
XLogP1.25
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4R,5S)-5-hydroxy-9-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135087354
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-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512
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
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)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124588883
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
[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 135091402
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-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 170507875
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3csc(-c4ncccn4)n3)CC2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is RRWSGGPNROHJSJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-13(26)24-19(2)6-11-29-20(18(19)28)4-9-25(10-5-20)17(27)14-12-30-16(23-14)15-21-7-3-8-22-15/h3,7-8,12,18,28H,4-6,9-11H2,1-2H3,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.52 g/mol, XLogP of 1.25, 3 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-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 135110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).