methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate

C20H33N3O4S — CID 139226553

IUPACmethyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C20H33N3O4S/c1-19(2,3)27-18(25)22-14-8-11-23(12-9-14)16-13-21-15(28-16)7-10-20(4,5)17(24)26-6/h13-14H,7-12H2,1-6H3,(H,22,25)
InChIKeyNRRRZSDZQCHMMX-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.77
Rot. Bonds6

About methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate

methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate (PubChem CID 139226553) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate
PubChem CID139226553
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Namemethyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C20H33N3O4S/c1-19(2,3)27-18(25)22-14-8-11-23(12-9-14)16-13-21-15(28-16)7-10-20(4,5)17(24)26-6/h13-14H,7-12H2,1-6H3,(H,22,25)
InChIKeyNRRRZSDZQCHMMX-UHFFFAOYSA-N
XLogP3.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695
tert-butyl N-[1-[6-(2-methoxyethyl)pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 126850102
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate (CID 139226553) is methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate is COC(=O)C(C)(C)CCc1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate?
The InChIKey is NRRRZSDZQCHMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-19(2,3)27-18(25)22-14-8-11-23(12-9-14)16-13-21-15(28-16)7-10-20(4,5)17(24)26-6/h13-14H,7-12H2,1-6H3,(H,22,25).
What are the key properties of methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate?
methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate has a molecular weight of 411.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 139226553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).