[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate

C26H29N3O6S — CID 139694459

IUPAC[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate
SMILESCCC(=O)OCc1cc(NC(=O)c2cccnc2S(=O)Cc2ccc(OC)cc2CCCO)ccn1
InChIInChI=1S/C26H29N3O6S/c1-3-24(31)35-16-21-15-20(10-12-27-21)29-25(32)23-7-4-11-28-26(23)36(33)17-19-8-9-22(34-2)14-18(19)6-5-13-30/h4,7-12,14-15,30H,3,5-6,13,16-17H2,1-2H3,(H,27,29,32)
InChIKeyNLAFNJVUKUCPQM-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.42
Rot. Bonds12

About [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate

[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate (PubChem CID 139694459) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate.

Molecular Properties

Compound Name[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate
PubChem CID139694459
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate
SMILESCCC(=O)OCc1cc(NC(=O)c2cccnc2S(=O)Cc2ccc(OC)cc2CCCO)ccn1
InChIInChI=1S/C26H29N3O6S/c1-3-24(31)35-16-21-15-20(10-12-27-21)29-25(32)23-7-4-11-28-26(23)36(33)17-19-8-9-22(34-2)14-18(19)6-5-13-30/h4,7-12,14-15,30H,3,5-6,13,16-17H2,1-2H3,(H,27,29,32)
InChIKeyNLAFNJVUKUCPQM-UHFFFAOYSA-N
XLogP3.42
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-[2-(methoxymethoxymethyl)-4-pyridinyl]pyridine-3-carboxamide
CID 139795779
2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]pyridine-3-carboxamide
CID 10741822
2-[[5-chloro-2-(dimethylamino)phenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694429
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 10836089
2-benzylsulfinyl-N-(4-iodophenyl)pyridine-3-carboxamide
CID 10411994
4-[(2-hydroxy-5-methoxybenzoyl)amino]pyridine-2-carboxylic acid
CID 63650620
N-(2,4-dimethoxyphenyl)-2-ethoxypyridine-3-carboxamide
CID 2110255
2,5-dimethoxy-N-(2-methyl-4-pyridinyl)benzamide
CID 110761099
2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 10765265
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
CID 139795793
N-(3-methoxyphenyl)-2-(propylamino)pyridine-3-carboxamide
CID 62166611
2-amino-5-methoxy-N-(2-methyl-4-pyridinyl)benzamide
CID 79235180

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate?
The IUPAC name of [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate (CID 139694459) is [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate.
What is the SMILES notation for [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate?
The canonical SMILES for [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate is CCC(=O)OCc1cc(NC(=O)c2cccnc2S(=O)Cc2ccc(OC)cc2CCCO)ccn1.
What is the InChIKey of [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate?
The InChIKey is NLAFNJVUKUCPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-3-24(31)35-16-21-15-20(10-12-27-21)29-25(32)23-7-4-11-28-26(23)36(33)17-19-8-9-22(34-2)14-18(19)6-5-13-30/h4,7-12,14-15,30H,3,5-6,13,16-17H2,1-2H3,(H,27,29,32).
What are the key properties of [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate?
[4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate has a molecular weight of 511.60 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-(3-hydroxypropyl)-4-methoxyphenyl]methylsulfinyl]pyridine-3-carbonyl]amino]-2-pyridinyl]methyl propanoate is sourced from PubChem (CID 139694459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).