2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

C22H29N3O2S — CID 91912735

IUPAC2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1ccsc1CN1CC(C(=O)NCCc2ccncc2)C2(CCOCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-17-5-13-28-20(17)15-25-14-19(22(16-25)6-11-27-12-7-22)21(26)24-10-4-18-2-8-23-9-3-18/h2-3,5,8-9,13,19H,4,6-7,10-12,14-16H2,1H3,(H,24,26)
InChIKeyFINDQKNDQCASHK-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 91912735) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID91912735
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1ccsc1CN1CC(C(=O)NCCc2ccncc2)C2(CCOCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-17-5-13-28-20(17)15-25-14-19(22(16-25)6-11-27-12-7-22)21(26)24-10-4-18-2-8-23-9-3-18/h2-3,5,8-9,13,19H,4,6-7,10-12,14-16H2,1H3,(H,24,26)
InChIKeyFINDQKNDQCASHK-UHFFFAOYSA-N
XLogP3.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924927
2-(3-fluoro-4-methylbenzoyl)-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924968
2-(3,5-difluorobenzoyl)-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912734
2-[2-(4-methylphenoxy)acetyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912752
2-(1-methylimidazol-4-yl)sulfonyl-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924963
2-[(4-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924948
2-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924949
N-propan-2-yl-2-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155823826
N-(3,3-dimethylbutyl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131682653
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155875222
(4S)-N-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375290
N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131682643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (CID 91912735) is 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is Cc1ccsc1CN1CC(C(=O)NCCc2ccncc2)C2(CCOCC2)C1.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is FINDQKNDQCASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17-5-13-28-20(17)15-25-14-19(22(16-25)6-11-27-12-7-22)21(26)24-10-4-18-2-8-23-9-3-18/h2-3,5,8-9,13,19H,4,6-7,10-12,14-16H2,1H3,(H,24,26).
What are the key properties of 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methyl]-N-(2-pyridin-4-ylethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 91912735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).