(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C21H24N2O2S — CID 97493321

IUPAC(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(CC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-4-6-16(7-5-15)11-19(24)23-9-8-21(14-23)12-18(21)20(25)22-13-17-3-2-10-26-17/h2-7,10,18H,8-9,11-14H2,1H3,(H,22,25)/t18-,21-/m0/s1
InChIKeyDYZPXFCXOQQMPP-RXVVDRJESA-N
MW368.50 g/mol
LogP3.15
Rot. Bonds5

About (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493321) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493321
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(CC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-4-6-16(7-5-15)11-19(24)23-9-8-21(14-23)12-18(21)20(25)22-13-17-3-2-10-26-17/h2-7,10,18H,8-9,11-14H2,1H3,(H,22,25)/t18-,21-/m0/s1
InChIKeyDYZPXFCXOQQMPP-RXVVDRJESA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493354
(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493377
(2S,3S)-5-N,5-N-dimethyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493385
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
5-(4-chlorobenzoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131662437
(2S,3R)-5-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493408
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465687
(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 25295241
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125170674
2-(5-methylfuran-2-carbonyl)-N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 134078020
6-(5-propyl-1,2-oxazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 118755771

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493321) is (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccc(CC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccs3)C2)cc1.
What is the InChIKey of (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is DYZPXFCXOQQMPP-RXVVDRJESA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-15-4-6-16(7-5-15)11-19(24)23-9-8-21(14-23)12-18(21)20(25)22-13-17-3-2-10-26-17/h2-7,10,18H,8-9,11-14H2,1H3,(H,22,25)/t18-,21-/m0/s1.
What are the key properties of (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).