4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C37H33N5O3S — CID 136649403

IUPAC4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(Cc2ccccc2)(C(=O)Nc2nccs2)CC1
InChIInChI=1S/C37H33N5O3S/c43-33(42-18-14-37(15-19-42,23-26-5-2-1-3-6-26)35(45)41-36-39-17-20-46-36)21-25-9-11-27(12-10-25)29-7-4-8-30(34(29)44)31-22-28-13-16-38-24-32(28)40-31/h1-13,16-17,20,22,24,40,44H,14-15,18-19,21,23H2,(H,39,41,45)
InChIKeyBBGVLKILZABLDC-UHFFFAOYSA-N
MW627.77 g/mol
LogP7.09
Rot. Bonds8

About 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 136649403) has the molecular formula C37H33N5O3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID136649403
Molecular FormulaC37H33N5O3S
Molecular Weight627.77 g/mol
Exact Mass627.23
IUPAC Name4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(Cc2ccccc2)(C(=O)Nc2nccs2)CC1
InChIInChI=1S/C37H33N5O3S/c43-33(42-18-14-37(15-19-42,23-26-5-2-1-3-6-26)35(45)41-36-39-17-20-46-36)21-25-9-11-27(12-10-25)29-7-4-8-30(34(29)44)31-22-28-13-16-38-24-32(28)40-31/h1-13,16-17,20,22,24,40,44H,14-15,18-19,21,23H2,(H,39,41,45)
InChIKeyBBGVLKILZABLDC-UHFFFAOYSA-N
XLogP7.09
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate
CID 136506353
benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate
CID 136652488
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone
CID 135399806
N-methyl-1-(2-phenylacetyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982862
2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid
CID 11562679
2-[(4-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2-carboxamide
CID 25018995
(3R)-3-[(4-phenylphenyl)methyl]-N-propan-2-yl-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 92579849
N,N-dimethyl-4-[(3-phenylphenyl)methyl]-1-(2-pyridin-3-ylacetyl)piperidine-4-carboxamide
CID 155982938
4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid
CID 136644791
1-(2-phenoxyacetyl)-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620724
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527
(3R)-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92574350

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 136649403) is 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is O=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(Cc2ccccc2)(C(=O)Nc2nccs2)CC1.
What is the InChIKey of 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BBGVLKILZABLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O3S/c43-33(42-18-14-37(15-19-42,23-26-5-2-1-3-6-26)35(45)41-36-39-17-20-46-36)21-25-9-11-27(12-10-25)29-7-4-8-30(34(29)44)31-22-28-13-16-38-24-32(28)40-31/h1-13,16-17,20,22,24,40,44H,14-15,18-19,21,23H2,(H,39,41,45).
What are the key properties of 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 627.77 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 136649403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).