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

C21H29ClN4O2S — CID 168582732

IUPACtert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(NCc2cnc(Cl)s2)c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29ClN4O2S/c1-14-5-6-17(23-12-16-13-24-19(22)29-16)18(11-14)25-15-7-9-26(10-8-15)20(27)28-21(2,3)4/h5-6,11,13,15,23,25H,7-10,12H2,1-4H3
InChIKeyKTRZFIXWGZKNEJ-UHFFFAOYSA-N
MW437.01 g/mol
LogP5.53
Rot. Bonds5

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

tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate (PubChem CID 168582732) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
PubChem CID168582732
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(NCc2cnc(Cl)s2)c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29ClN4O2S/c1-14-5-6-17(23-12-16-13-24-19(22)29-16)18(11-14)25-15-7-9-26(10-8-15)20(27)28-21(2,3)4/h5-6,11,13,15,23,25H,7-10,12H2,1-4H3
InChIKeyKTRZFIXWGZKNEJ-UHFFFAOYSA-N
XLogP5.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168582840
tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 168580839
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate (CID 168582732) is tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate is Cc1ccc(NCc2cnc(Cl)s2)c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate?
The InChIKey is KTRZFIXWGZKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-14-5-6-17(23-12-16-13-24-19(22)29-16)18(11-14)25-15-7-9-26(10-8-15)20(27)28-21(2,3)4/h5-6,11,13,15,23,25H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate has a molecular weight of 437.01 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 168582732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).