tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate

C26H28ClN5O6S — CID 86642828

IUPACtert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1
InChIInChI=1S/C26H28ClN5O6S/c1-26(2,3)38-25(34)31-11-9-17(10-12-31)37-18-7-8-20(32(35)36)19(14-18)29-24-30-21(22(39-24)23(28)33)15-5-4-6-16(27)13-15/h4-8,13-14,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyDURSCHVZXMJVHJ-UHFFFAOYSA-N
MW574.06 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate (PubChem CID 86642828) has the molecular formula C26H28ClN5O6S and a molecular weight of 574.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate
PubChem CID86642828
Molecular FormulaC26H28ClN5O6S
Molecular Weight574.06 g/mol
Exact Mass573.14
IUPAC Nametert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1
InChIInChI=1S/C26H28ClN5O6S/c1-26(2,3)38-25(34)31-11-9-17(10-12-31)37-18-7-8-20(32(35)36)19(14-18)29-24-30-21(22(39-24)23(28)33)15-5-4-6-16(27)13-15/h4-8,13-14,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyDURSCHVZXMJVHJ-UHFFFAOYSA-N
XLogP5.99
TPSA149.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
CID 86642813
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate
CID 121256412
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270762
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 175038811
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-amino-3-[[5-methoxycarbonyl-4-(2-trimethylsilylethoxy)thiophen-2-yl]amino]phenoxy]piperidine-1-carboxylate
CID 59821171
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate (CID 86642828) is tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate?
The InChIKey is DURSCHVZXMJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O6S/c1-26(2,3)38-25(34)31-11-9-17(10-12-31)37-18-7-8-20(32(35)36)19(14-18)29-24-30-21(22(39-24)23(28)33)15-5-4-6-16(27)13-15/h4-8,13-14,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate has a molecular weight of 574.06 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86642828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).