N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide

C30H31N3O4S — CID 67286656

IUPACN-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2c3c(cc4c2OCC4)OCC3)c1
InChIInChI=1S/C30H31N3O4S/c1-16-4-3-5-20(12-16)28-26(32-17(2)38-28)30(35)33-21-7-6-18(13-21)23(33)15-31-29(34)25-22-9-11-36-24(22)14-19-8-10-37-27(19)25/h3-5,12,14,18,21,23H,6-11,13,15H2,1-2H3,(H,31,34)/t18-,21+,23+/m0/s1
InChIKeyNCLUMNVTILHXJF-QTGUNEKASA-N
MW529.66 g/mol
LogP4.72
Rot. Bonds5

About N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide

N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide (PubChem CID 67286656) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
PubChem CID67286656
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC NameN-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2c3c(cc4c2OCC4)OCC3)c1
InChIInChI=1S/C30H31N3O4S/c1-16-4-3-5-20(12-16)28-26(32-17(2)38-28)30(35)33-21-7-6-18(13-21)23(33)15-31-29(34)25-22-9-11-36-24(22)14-19-8-10-37-27(19)25/h3-5,12,14,18,21,23H,6-11,13,15H2,1-2H3,(H,31,34)/t18-,21+,23+/m0/s1
InChIKeyNCLUMNVTILHXJF-QTGUNEKASA-N
XLogP4.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide?
The IUPAC name of N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide (CID 67286656) is N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide?
The canonical SMILES for N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNC(=O)c2c3c(cc4c2OCC4)OCC3)c1.
What is the InChIKey of N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide?
The InChIKey is NCLUMNVTILHXJF-QTGUNEKASA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-16-4-3-5-20(12-16)28-26(32-17(2)38-28)30(35)33-21-7-6-18(13-21)23(33)15-31-29(34)25-22-9-11-36-24(22)14-19-8-10-37-27(19)25/h3-5,12,14,18,21,23H,6-11,13,15H2,1-2H3,(H,31,34)/t18-,21+,23+/m0/s1.
What are the key properties of N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide?
N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide is sourced from PubChem (CID 67286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).