tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate

C27H38ClN5O4S — CID 167142011

IUPACtert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
SMILESCONc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1OCc1c(Cl)ncnc1N1CCSCC1
InChIInChI=1S/C27H38ClN5O4S/c1-18-14-20(19-6-8-33(9-7-19)26(34)37-27(2,3)4)15-22(31-35-5)23(18)36-16-21-24(28)29-17-30-25(21)32-10-12-38-13-11-32/h14-15,17,19,31H,6-13,16H2,1-5H3
InChIKeyCOSDOYWNNFRTSS-UHFFFAOYSA-N
MW564.15 g/mol
LogP5.66
Rot. Bonds7

About tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate (PubChem CID 167142011) has the molecular formula C27H38ClN5O4S and a molecular weight of 564.15 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
PubChem CID167142011
Molecular FormulaC27H38ClN5O4S
Molecular Weight564.15 g/mol
Exact Mass563.23
IUPAC Nametert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
SMILESCONc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1OCc1c(Cl)ncnc1N1CCSCC1
InChIInChI=1S/C27H38ClN5O4S/c1-18-14-20(19-6-8-33(9-7-19)26(34)37-27(2,3)4)15-22(31-35-5)23(18)36-16-21-24(28)29-17-30-25(21)32-10-12-38-13-11-32/h14-15,17,19,31H,6-13,16H2,1-5H3
InChIKeyCOSDOYWNNFRTSS-UHFFFAOYSA-N
XLogP5.66
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.15
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
CID 167142043
tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
CID 164545499
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 164545715
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933626
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
CID 165115248
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate (CID 167142011) is tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate is CONc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1OCc1c(Cl)ncnc1N1CCSCC1.
What is the InChIKey of tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate?
The InChIKey is COSDOYWNNFRTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN5O4S/c1-18-14-20(19-6-8-33(9-7-19)26(34)37-27(2,3)4)15-22(31-35-5)23(18)36-16-21-24(28)29-17-30-25(21)32-10-12-38-13-11-32/h14-15,17,19,31H,6-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate has a molecular weight of 564.15 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 167142011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).