propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate

C21H29N3O4S2 — CID 71657468

IUPACpropan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CN(C)c2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1
InChIInChI=1S/C21H29N3O4S2/c1-15(2)28-21(25)24-11-9-16(10-12-24)14-23(3)20-22-13-19(29-20)17-5-7-18(8-6-17)30(4,26)27/h5-8,13,15-16H,9-12,14H2,1-4H3
InChIKeyBGZMTNHJELRPDY-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.91
Rot. Bonds6

About propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71657468) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID71657468
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Namepropan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CN(C)c2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1
InChIInChI=1S/C21H29N3O4S2/c1-15(2)28-21(25)24-11-9-16(10-12-24)14-23(3)20-22-13-19(29-20)17-5-7-18(8-6-17)30(4,26)27/h5-8,13,15-16H,9-12,14H2,1-4H3
InChIKeyBGZMTNHJELRPDY-UHFFFAOYSA-N
XLogP3.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 59177827
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985275
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 71471780
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 59856786
2-[4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-amine
CID 71657364
(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
CID 68566668
propan-2-yl 4-[5-(4-methylsulfonylphenoxy)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048479
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 71657468) is propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CN(C)c2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1.
What is the InChIKey of propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BGZMTNHJELRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-15(2)28-21(25)24-11-9-16(10-12-24)14-23(3)20-22-13-19(29-20)17-5-7-18(8-6-17)30(4,26)27/h5-8,13,15-16H,9-12,14H2,1-4H3.
What are the key properties of propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71657468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).