tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C26H31N5O4S — CID 59110576

IUPACtert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(NC(=O)Nc3csc(-c4ccccc4)n3)n2)CC1
InChIInChI=1S/C26H31N5O4S/c1-26(2,3)35-25(33)31-14-12-18(13-15-31)16-34-22-11-7-10-20(27-22)29-24(32)30-21-17-36-23(28-21)19-8-5-4-6-9-19/h4-11,17-18H,12-16H2,1-3H3,(H2,27,29,30,32)
InChIKeyKXCLPOLWGFRHLH-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 59110576) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID59110576
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Nametert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(NC(=O)Nc3csc(-c4ccccc4)n3)n2)CC1
InChIInChI=1S/C26H31N5O4S/c1-26(2,3)35-25(33)31-14-12-18(13-15-31)16-34-22-11-7-10-20(27-22)29-24(32)30-21-17-36-23(28-21)19-8-5-4-6-9-19/h4-11,17-18H,12-16H2,1-3H3,(H2,27,29,30,32)
InChIKeyKXCLPOLWGFRHLH-UHFFFAOYSA-N
XLogP5.88
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59110535
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 155716658
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 59110576) is tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc(NC(=O)Nc3csc(-c4ccccc4)n3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is KXCLPOLWGFRHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-26(2,3)35-25(33)31-14-12-18(13-15-31)16-34-22-11-7-10-20(27-22)29-24(32)30-21-17-36-23(28-21)19-8-5-4-6-9-19/h4-11,17-18H,12-16H2,1-3H3,(H2,27,29,30,32).
What are the key properties of tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(2-phenyl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59110576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).