tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate

C20H27ClN4O4S2 — CID 168581724

IUPACtert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C20H27ClN4O4S2/c1-20(2,3)29-19(26)25-10-8-15(9-11-25)24-31(27,28)17-6-4-14(5-7-17)22-12-16-13-23-18(21)30-16/h4-7,13,15,22,24H,8-12H2,1-3H3
InChIKeyHCRNWNDITVAKDK-UHFFFAOYSA-N
MW487.05 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 168581724) has the molecular formula C20H27ClN4O4S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID168581724
Molecular FormulaC20H27ClN4O4S2
Molecular Weight487.05 g/mol
Exact Mass486.12
IUPAC Nametert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C20H27ClN4O4S2/c1-20(2,3)29-19(26)25-10-8-15(9-11-25)24-31(27,28)17-6-4-14(5-7-17)22-12-16-13-23-18(21)30-16/h4-7,13,15,22,24H,8-12H2,1-3H3
InChIKeyHCRNWNDITVAKDK-UHFFFAOYSA-N
XLogP4.09
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
CID 168582732
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 168580839
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168582840
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 75434080
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 168581213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 168581724) is tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is HCRNWNDITVAKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S2/c1-20(2,3)29-19(26)25-10-8-15(9-11-25)24-31(27,28)17-6-4-14(5-7-17)22-12-16-13-23-18(21)30-16/h4-7,13,15,22,24H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 487.05 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 168581724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).