tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H33N3O5S — CID 69360335

IUPACtert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C26H33N3O5S/c1-25(2,3)33-23(31)28-19-10-8-7-9-18(19)27-22(30)21-12-11-20(35-21)17-13-15-29(16-14-17)24(32)34-26(4,5)6/h7-13H,14-16H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyNZFJBXWKZVMNCR-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.37
Rot. Bonds4

About tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69360335) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID69360335
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Nametert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C26H33N3O5S/c1-25(2,3)33-23(31)28-19-10-8-7-9-18(19)27-22(30)21-12-11-20(35-21)17-13-15-29(16-14-17)24(32)34-26(4,5)6/h7-13H,14-16H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyNZFJBXWKZVMNCR-UHFFFAOYSA-N
XLogP6.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156621209
tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118479
tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chlorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118922
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 165117992
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69360335) is tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NZFJBXWKZVMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-25(2,3)33-23(31)28-19-10-8-7-9-18(19)27-22(30)21-12-11-20(35-21)17-13-15-29(16-14-17)24(32)34-26(4,5)6/h7-13H,14-16H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).