2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide

C25H35N3O2S — CID 56564277

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1
InChIInChI=1S/C25H35N3O2S/c1-25(2,3)22-5-7-23(8-6-22)31-20-24(29)28(19-21-9-11-26-12-10-21)14-4-13-27-15-17-30-18-16-27/h5-12H,4,13-20H2,1-3H3
InChIKeyLBOGDWVVRAYWCP-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.22
Rot. Bonds9

About 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide

2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 56564277) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID56564277
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(SCC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1
InChIInChI=1S/C25H35N3O2S/c1-25(2,3)22-5-7-23(8-6-22)31-20-24(29)28(19-21-9-11-26-12-10-21)14-4-13-27-15-17-30-18-16-27/h5-12H,4,13-20H2,1-3H3
InChIKeyLBOGDWVVRAYWCP-UHFFFAOYSA-N
XLogP4.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536604
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 55436392
N-(3-morpholin-4-ylpropyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564590
2-(1-methylindol-3-yl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56536378
N-methyl-N-[2-[3-morpholin-4-ylpropyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 56536390
N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 56564212
5-bromo-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 56536352
3-(2,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536360
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 23094990
3-methoxy-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 42701708
2-(4-bromophenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 55436315
2-(2-methyl-4-oxoquinazolin-3-yl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564495

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide (CID 56564277) is 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide is CC(C)(C)c1ccc(SCC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is LBOGDWVVRAYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-25(2,3)22-5-7-23(8-6-22)31-20-24(29)28(19-21-9-11-26-12-10-21)14-4-13-27-15-17-30-18-16-27/h5-12H,4,13-20H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 441.64 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 56564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).