tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C30H40N6O4S2 — CID 155429210

IUPACtert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NS(=O)c1cc(NC(=O)NCc2ccccn2)ccc1-c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C30H40N6O4S2/c1-29(2,3)35-42(39)25-17-21(34-27(37)33-18-22-9-7-8-14-31-22)10-11-23(25)24-19-32-26(41-24)20-12-15-36(16-13-20)28(38)40-30(4,5)6/h7-11,14,17,19-20,35H,12-13,15-16,18H2,1-6H3,(H2,33,34,37)
InChIKeyHMFTVWCKZOCSPQ-UHFFFAOYSA-N
MW612.82 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 155429210) has the molecular formula C30H40N6O4S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID155429210
Molecular FormulaC30H40N6O4S2
Molecular Weight612.82 g/mol
Exact Mass612.26
IUPAC Nametert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NS(=O)c1cc(NC(=O)NCc2ccccn2)ccc1-c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C30H40N6O4S2/c1-29(2,3)35-42(39)25-17-21(34-27(37)33-18-22-9-7-8-14-31-22)10-11-23(25)24-19-32-26(41-24)20-12-15-36(16-13-20)28(38)40-30(4,5)6/h7-11,14,17,19-20,35H,12-13,15-16,18H2,1-6H3,(H2,33,34,37)
InChIKeyHMFTVWCKZOCSPQ-UHFFFAOYSA-N
XLogP6.05
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 159191200
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481
propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 138462624
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
CID 155429003
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl] N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155425821
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-2-ylmethyl)urea
CID 24664385
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
CID 169263449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 155429210) is tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)NS(=O)c1cc(NC(=O)NCc2ccccn2)ccc1-c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is HMFTVWCKZOCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4S2/c1-29(2,3)35-42(39)25-17-21(34-27(37)33-18-22-9-7-8-14-31-22)10-11-23(25)24-19-32-26(41-24)20-12-15-36(16-13-20)28(38)40-30(4,5)6/h7-11,14,17,19-20,35H,12-13,15-16,18H2,1-6H3,(H2,33,34,37).
What are the key properties of tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 612.82 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155429210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).