tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate

C23H27F2N3O4S — CID 168725206

IUPACtert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate
SMILESCC1=NC2C(F)=CC(NC(=O)c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)=CC2O1
InChIInChI=1S/C23H27F2N3O4S/c1-12-26-19-15(24)9-14(10-17(19)31-12)27-21(29)20-16(25)11-18(33-20)13-5-7-28(8-6-13)22(30)32-23(2,3)4/h9-11,13,17,19H,5-8H2,1-4H3,(H,27,29)
InChIKeyIFYMMEZRWJLCRX-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate (PubChem CID 168725206) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate
PubChem CID168725206
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Nametert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate
SMILESCC1=NC2C(F)=CC(NC(=O)c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)=CC2O1
InChIInChI=1S/C23H27F2N3O4S/c1-12-26-19-15(24)9-14(10-17(19)31-12)27-21(29)20-16(25)11-18(33-20)13-5-7-28(8-6-13)22(30)32-23(2,3)4/h9-11,13,17,19H,5-8H2,1-4H3,(H,27,29)
InChIKeyIFYMMEZRWJLCRX-UHFFFAOYSA-N
XLogP4.67
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-fluorothiophen-2-yl]piperidine-1-carboxylate
CID 168725199
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 44599780
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433314
tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433134
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate (CID 168725206) is tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate is CC1=NC2C(F)=CC(NC(=O)c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)=CC2O1.
What is the InChIKey of tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate?
The InChIKey is IFYMMEZRWJLCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-12-26-19-15(24)9-14(10-17(19)31-12)27-21(29)20-16(25)11-18(33-20)13-5-7-28(8-6-13)22(30)32-23(2,3)4/h9-11,13,17,19H,5-8H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-5-[(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)carbamoyl]thiophen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168725206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).