tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C21H34N4O3S — CID 23963991

IUPACtert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)25-12-6-15(7-13-25)18-22-17(14-29-18)19(26)24(5)16-8-10-23(4)11-9-16/h14-16H,6-13H2,1-5H3
InChIKeyKMPSNPYYOQRZRL-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 23963991) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID23963991
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Nametert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)25-12-6-15(7-13-25)18-22-17(14-29-18)19(26)24(5)16-8-10-23(4)11-9-16/h14-16H,6-13H2,1-5H3
InChIKeyKMPSNPYYOQRZRL-UHFFFAOYSA-N
XLogP3.42
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 4992401
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 70375482
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3873768
tert-butyl 4-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3408286
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
N-cyclohexyl-N-methyl-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 23765843
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
N-cyclohexyl-N-methyl-2-[1-(4-propan-2-yloxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23799785
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 23963991) is tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CN1CCC(N(C)C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KMPSNPYYOQRZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)25-12-6-15(7-13-25)18-22-17(14-29-18)19(26)24(5)16-8-10-23(4)11-9-16/h14-16H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 422.60 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).