N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide

C23H29N3O2S — CID 162625773

IUPACN-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide
SMILESCc1nc(CN2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)C2CCC2)[C@H]3c2ccccc2)cs1
InChIInChI=1S/C23H29N3O2S/c1-15-25-18(13-29-15)11-26-12-20(27)23(14-26)19(10-24-22(28)17-8-5-9-17)21(23)16-6-3-2-4-7-16/h2-4,6-7,13,17,19-21,27H,5,8-12,14H2,1H3,(H,24,28)/t19-,20-,21-,23-/m1/s1
InChIKeyIJIIGJNQBZRQQY-YYTDSSBASA-N
MW411.57 g/mol
LogP2.94
Rot. Bonds6

About N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide

N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide (PubChem CID 162625773) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide
PubChem CID162625773
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide
SMILESCc1nc(CN2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)C2CCC2)[C@H]3c2ccccc2)cs1
InChIInChI=1S/C23H29N3O2S/c1-15-25-18(13-29-15)11-26-12-20(27)23(14-26)19(10-24-22(28)17-8-5-9-17)21(23)16-6-3-2-4-7-16/h2-4,6-7,13,17,19-21,27H,5,8-12,14H2,1H3,(H,24,28)/t19-,20-,21-,23-/m1/s1
InChIKeyIJIIGJNQBZRQQY-YYTDSSBASA-N
XLogP2.94
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclopropanecarboxamide
CID 162632768
N-(2,2-diphenylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56540520
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 126767888
N-[2-(benzenesulfonyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583013
(5R,9R)-2-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 124817310
N-(2-aminoethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 63251974
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]piperidine-4-carboxamide
CID 56582571
2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(1-methylimidazol-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 157019360
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-phenyloxan-4-yl)piperidine-4-carboxamide
CID 139000344
(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366533

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide (CID 162625773) is N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide is Cc1nc(CN2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)C2CCC2)[C@H]3c2ccccc2)cs1.
What is the InChIKey of N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide?
The InChIKey is IJIIGJNQBZRQQY-YYTDSSBASA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-15-25-18(13-29-15)11-26-12-20(27)23(14-26)19(10-24-22(28)17-8-5-9-17)21(23)16-6-3-2-4-7-16/h2-4,6-7,13,17,19-21,27H,5,8-12,14H2,1H3,(H,24,28)/t19-,20-,21-,23-/m1/s1.
What are the key properties of N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide?
N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide has a molecular weight of 411.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 162625773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).