2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one

C22H30N4O3S — CID 143147198

IUPAC2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
SMILESCc1cc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)no1
InChIInChI=1S/C22H30N4O3S/c1-13-9-18(25-29-13)19(27)26-7-5-14(6-8-26)12-22(2)20(28)24-21(30-22)23-17-11-15-3-4-16(17)10-15/h9,14-17H,3-8,10-12H2,1-2H3,(H,23,24,28)/t15?,16?,17-,22?/m0/s1
InChIKeyITKVLMRCYDVITG-FRHDNRDCSA-N
MW430.57 g/mol
LogP3.39
Rot. Bonds4

About 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one

2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (PubChem CID 143147198) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
PubChem CID143147198
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
SMILESCc1cc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)no1
InChIInChI=1S/C22H30N4O3S/c1-13-9-18(25-29-13)19(27)26-7-5-14(6-8-26)12-22(2)20(28)24-21(30-22)23-17-11-15-3-4-16(17)10-15/h9,14-17H,3-8,10-12H2,1-2H3,(H,23,24,28)/t15?,16?,17-,22?/m0/s1
InChIKeyITKVLMRCYDVITG-FRHDNRDCSA-N
XLogP3.39
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate
CID 135989139
[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70840877
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989671
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
2-(1-adamantyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568028
(5-methyl-1,2-oxazol-3-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
CID 71800794
3-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943369
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
(3-chloro-4-methylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 102961313

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (CID 143147198) is 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is Cc1cc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)no1.
What is the InChIKey of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is ITKVLMRCYDVITG-FRHDNRDCSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-13-9-18(25-29-13)19(27)26-7-5-14(6-8-26)12-22(2)20(28)24-21(30-22)23-17-11-15-3-4-16(17)10-15/h9,14-17H,3-8,10-12H2,1-2H3,(H,23,24,28)/t15?,16?,17-,22?/m0/s1.
What are the key properties of 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 430.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143147198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).