tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate

C20H33ClN4O3S — CID 88985999

IUPACtert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H33ClN4O3S/c1-20(2,3)28-19(27)24-11-9-15(10-12-24)25(14-7-5-4-6-8-14)18(26)23-17-22-13-16(21)29-17/h14-16H,4-13H2,1-3H3,(H,22,23,26)
InChIKeyKJQBFOWPSCONLO-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate

tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate (PubChem CID 88985999) has the molecular formula C20H33ClN4O3S and a molecular weight of 445.03 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate
PubChem CID88985999
Molecular FormulaC20H33ClN4O3S
Molecular Weight445.03 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H33ClN4O3S/c1-20(2,3)28-19(27)24-11-9-15(10-12-24)25(14-7-5-4-6-8-14)18(26)23-17-22-13-16(21)29-17/h14-16H,4-13H2,1-3H3,(H,22,23,26)
InChIKeyKJQBFOWPSCONLO-UHFFFAOYSA-N
XLogP4.40
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea
CID 88986001
3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea
CID 88985951
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate
CID 121418665
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
1-(1-acetylpiperidin-4-yl)-1-cyclohexyl-3-(1,3-thiazol-2-yl)urea;ethane
CID 91342895
tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[methoxycarbonyl(methyl)amino]piperidine-1-carboxylate
CID 18187514
tert-butyl 4-[2-(cyclohexylamino)ethyl-methylamino]piperidine-1-carboxylate
CID 91335990
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate (CID 88985999) is tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate?
The InChIKey is KJQBFOWPSCONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O3S/c1-20(2,3)28-19(27)24-11-9-15(10-12-24)25(14-7-5-4-6-8-14)18(26)23-17-22-13-16(21)29-17/h14-16H,4-13H2,1-3H3,(H,22,23,26).
What are the key properties of tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate has a molecular weight of 445.03 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl-cyclohexylamino]piperidine-1-carboxylate is sourced from PubChem (CID 88985999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).