(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide

C19H26N4OS — CID 98897798

IUPAC(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1cncc1CN1CC[C@@]2(CCC[C@@H]2C(=O)NCc2cccs2)C1
InChIInChI=1S/C19H26N4OS/c1-22-14-20-10-15(22)12-23-8-7-19(13-23)6-2-5-17(19)18(24)21-11-16-4-3-9-25-16/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3,(H,21,24)/t17-,19+/m1/s1
InChIKeyFIJGRYWUYBNWTH-MJGOQNOKSA-N
MW358.51 g/mol
LogP2.79
Rot. Bonds5

About (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide

(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide (PubChem CID 98897798) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide.

Molecular Properties

Compound Name(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
PubChem CID98897798
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1cncc1CN1CC[C@@]2(CCC[C@@H]2C(=O)NCc2cccs2)C1
InChIInChI=1S/C19H26N4OS/c1-22-14-20-10-15(22)12-23-8-7-19(13-23)6-2-5-17(19)18(24)21-11-16-4-3-9-25-16/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3,(H,21,24)/t17-,19+/m1/s1
InChIKeyFIJGRYWUYBNWTH-MJGOQNOKSA-N
XLogP2.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,9R)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897797
2-[(2-methylpyrazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
CID 131642758
N-methyl-2-[(3-methylimidazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 131663959
(2S,3R)-5-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493408
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 25295241
(5S,9R)-N-methyl-2-(pyridin-4-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide
CID 98895982
(2S,3S)-5-N,5-N-dimethyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493385
(4S)-2-(pyridine-4-carbonyl)-N-(thiophen-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 95107023
2-pyridin-3-ylsulfonyl-N-(thiophen-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183516
N-[(3-methylimidazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 62999179
(5S,9S)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897364

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide?
The IUPAC name of (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide (CID 98897798) is (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide.
What is the SMILES notation for (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide?
The canonical SMILES for (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide is Cn1cncc1CN1CC[C@@]2(CCC[C@@H]2C(=O)NCc2cccs2)C1.
What is the InChIKey of (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide?
The InChIKey is FIJGRYWUYBNWTH-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-22-14-20-10-15(22)12-23-8-7-19(13-23)6-2-5-17(19)18(24)21-11-16-4-3-9-25-16/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3,(H,21,24)/t17-,19+/m1/s1.
What are the key properties of (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide?
(5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-2-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-2-azaspiro[4.4]nonane-9-carboxamide is sourced from PubChem (CID 98897798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).