N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

C31H31N3O3S — CID 177019575

IUPACN-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1-c1cccc(N(C)C)c1
InChIInChI=1S/C31H31N3O3S/c1-34(2)27-6-4-5-23(16-27)28-17-21(9-10-29(28)36-3)22-11-12-32-26(15-22)19-33-31(35)24-7-8-25-20-37-13-14-38-30(25)18-24/h4-12,15-18H,13-14,19-20H2,1-3H3,(H,33,35)
InChIKeyVEDBXGBEYAHJIJ-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.04
Rot. Bonds7

About N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (PubChem CID 177019575) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
PubChem CID177019575
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1-c1cccc(N(C)C)c1
InChIInChI=1S/C31H31N3O3S/c1-34(2)27-6-4-5-23(16-27)28-17-21(9-10-29(28)36-3)22-11-12-32-26(15-22)19-33-31(35)24-7-8-25-20-37-13-14-38-30(25)18-24/h4-12,15-18H,13-14,19-20H2,1-3H3,(H,33,35)
InChIKeyVEDBXGBEYAHJIJ-UHFFFAOYSA-N
XLogP6.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (CID 177019575) is N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is COc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)SCCOC4)c2)cc1-c1cccc(N(C)C)c1.
What is the InChIKey of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
The InChIKey is VEDBXGBEYAHJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-34(2)27-6-4-5-23(16-27)28-17-21(9-10-29(28)36-3)22-11-12-32-26(15-22)19-33-31(35)24-7-8-25-20-37-13-14-38-30(25)18-24/h4-12,15-18H,13-14,19-20H2,1-3H3,(H,33,35).
What are the key properties of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?
N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 177019575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).