N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide

C34H35N3O4S — CID 123997473

IUPACN-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC2C=CC(N3CCC(COc4cccc(C(O)O)c4)CC3)=NC2)sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H35N3O4S/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-19,23,27,34,39-40H,14-17,20-21H2,1H3,(H,36,38)
InChIKeyCPALIACSFRTXPJ-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.72
Rot. Bonds7

About N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide

N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 123997473) has the molecular formula C34H35N3O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide
PubChem CID123997473
Molecular FormulaC34H35N3O4S
Molecular Weight581.74 g/mol
Exact Mass581.23
IUPAC NameN-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC2C=CC(N3CCC(COc4cccc(C(O)O)c4)CC3)=NC2)sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H35N3O4S/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-19,23,27,34,39-40H,14-17,20-21H2,1H3,(H,36,38)
InChIKeyCPALIACSFRTXPJ-UHFFFAOYSA-N
XLogP5.72
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate
CID 123810166
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55996331
[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate
CID 66657979
(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 162596132
[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90203252
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835271
(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
CID 160757043
2-[3-[4-(cyclopropylmethoxy)phenyl]phenoxy]acetamide
CID 72874618
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
1-[3-(cyclohexylmethoxy)phenyl]-1-(dimethylamino)propan-2-one
CID 68859179
cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676461
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide (CID 123997473) is N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NC2C=CC(N3CCC(COc4cccc(C(O)O)c4)CC3)=NC2)sc2ccc(-c3ccccc3)cc12.
What is the InChIKey of N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is CPALIACSFRTXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4S/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-19,23,27,34,39-40H,14-17,20-21H2,1H3,(H,36,38).
What are the key properties of N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide?
N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123997473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).