tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C26H29ClN4O3S — CID 66610995

IUPACtert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-26(2,3)34-25(33)31-14-12-18(13-15-31)23-28-16-22(35-23)17-8-10-19(11-9-17)29-24(32)30-21-7-5-4-6-20(21)27/h4-11,16,18H,12-15H2,1-3H3,(H2,29,30,32)
InChIKeySHEUTTGWZVBRDT-UHFFFAOYSA-N
MW513.06 g/mol
LogP7.22
Rot. Bonds4

About tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 66610995) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID66610995
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Nametert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-26(2,3)34-25(33)31-14-12-18(13-15-31)23-28-16-22(35-23)17-8-10-19(11-9-17)29-24(32)30-21-7-5-4-6-20(21)27/h4-11,16,18H,12-15H2,1-3H3,(H2,29,30,32)
InChIKeySHEUTTGWZVBRDT-UHFFFAOYSA-N
XLogP7.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155429210
tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69240648
4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610104
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 66610995) is tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SHEUTTGWZVBRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-26(2,3)34-25(33)31-14-12-18(13-15-31)23-28-16-22(35-23)17-8-10-19(11-9-17)29-24(32)30-21-7-5-4-6-20(21)27/h4-11,16,18H,12-15H2,1-3H3,(H2,29,30,32).
What are the key properties of tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 513.06 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66610995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).