(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H25N3O2S — CID 97384793

IUPAC(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1N(Cc2cccnc2)C(=O)COC12CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H25N3O2S/c1-16-20(6-9-22(10-7-20)14-18-5-3-11-26-18)25-15-19(24)23(16)13-17-4-2-8-21-12-17/h2-5,8,11-12,16H,6-7,9-10,13-15H2,1H3/t16-/m0/s1
InChIKeyYVYVEYSNLTUYMN-INIZCTEOSA-N
MW371.51 g/mol
LogP2.93
Rot. Bonds4

About (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97384793) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97384793
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1N(Cc2cccnc2)C(=O)COC12CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H25N3O2S/c1-16-20(6-9-22(10-7-20)14-18-5-3-11-26-18)25-15-19(24)23(16)13-17-4-2-8-21-12-17/h2-5,8,11-12,16H,6-7,9-10,13-15H2,1H3/t16-/m0/s1
InChIKeyYVYVEYSNLTUYMN-INIZCTEOSA-N
XLogP2.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-methyl-4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384820
4-(cyclopropylmethyl)-5-methyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131640449
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215638
1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97406174
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131653812
1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669964
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171689933

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97384793) is (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1N(Cc2cccnc2)C(=O)COC12CCN(Cc1cccs1)CC2.
What is the InChIKey of (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YVYVEYSNLTUYMN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-16-20(6-9-22(10-7-20)14-18-5-3-11-26-18)25-15-19(24)23(16)13-17-4-2-8-21-12-17/h2-5,8,11-12,16H,6-7,9-10,13-15H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 371.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97384793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).