N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide

C26H32N4O3S — CID 142474694

IUPACN-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(SNC(C)(C)C)cc2)cc1.NC(=O)c1cccnc1
InChIInChI=1S/C20H26N2O2S.C6H6N2O/c1-20(2,3)22-25-18-12-8-16(9-13-18)21-19(23)14-7-15-5-10-17(24-4)11-6-15;7-6(9)5-2-1-3-8-4-5/h5-6,8-13,22H,7,14H2,1-4H3,(H,21,23);1-4H,(H2,7,9)
InChIKeyWLDQJFRKANPTHC-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.84
Rot. Bonds8

About N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide

N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide (PubChem CID 142474694) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide
PubChem CID142474694
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(SNC(C)(C)C)cc2)cc1.NC(=O)c1cccnc1
InChIInChI=1S/C20H26N2O2S.C6H6N2O/c1-20(2,3)22-25-18-12-8-16(9-13-18)21-19(23)14-7-15-5-10-17(24-4)11-6-15;7-6(9)5-2-1-3-8-4-5/h5-6,8-13,22H,7,14H2,1-4H3,(H,21,23);1-4H,(H2,7,9)
InChIKeyWLDQJFRKANPTHC-UHFFFAOYSA-N
XLogP4.84
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
CID 142474770
N-[[4-[3-(4-methoxyphenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925746
N-[[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925738
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823
3-(4-methoxyphenyl)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]propanamide
CID 43069846
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-[4-(chloromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 114299962
N-[4-[3-(4-cyanophenyl)propanoylamino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 33494417
N-(3-methoxyphenyl)-3-pyridin-4-ylpropanamide
CID 110468427
3-(4-methoxyphenyl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]propanamide
CID 122289361
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 40718725
3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 17439563

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide?
The IUPAC name of N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide (CID 142474694) is N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide?
The canonical SMILES for N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide is COc1ccc(CCC(=O)Nc2ccc(SNC(C)(C)C)cc2)cc1.NC(=O)c1cccnc1.
What is the InChIKey of N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide?
The InChIKey is WLDQJFRKANPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C6H6N2O/c1-20(2,3)22-25-18-12-8-16(9-13-18)21-19(23)14-7-15-5-10-17(24-4)11-6-15;7-6(9)5-2-1-3-8-4-5/h5-6,8-13,22H,7,14H2,1-4H3,(H,21,23);1-4H,(H2,7,9).
What are the key properties of N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide?
N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylamino)sulfanylphenyl]-3-(4-methoxyphenyl)propanamide;pyridine-3-carboxamide is sourced from PubChem (CID 142474694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).