tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C19H24N4O3S2 — CID 70375482

IUPACtert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C19H24N4O3S2/c1-19(2,3)26-18(25)23-7-5-12(6-8-23)16-22-14(11-28-16)15(24)13-9-20-17(27-4)21-10-13/h9-12H,5-8H2,1-4H3
InChIKeyCJMQVGXQDHKBIA-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 70375482) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID70375482
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Nametert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C19H24N4O3S2/c1-19(2,3)26-18(25)23-7-5-12(6-8-23)16-22-14(11-28-16)15(24)13-9-20-17(27-4)21-10-13/h9-12H,5-8H2,1-4H3
InChIKeyCJMQVGXQDHKBIA-UHFFFAOYSA-N
XLogP4.00
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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
tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 23963991
tert-butyl 4-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3408286
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3316782
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582
tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896604
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69255413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 70375482) is tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CSc1ncc(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1.
What is the InChIKey of tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CJMQVGXQDHKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-19(2,3)26-18(25)23-7-5-12(6-8-23)16-22-14(11-28-16)15(24)13-9-20-17(27-4)21-10-13/h9-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70375482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).