N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide

C23H29N3O2S — CID 166181272

IUPACN-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(CN3CCSCC3)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-3-22(27)25-21-10-6-18(7-11-21)16-24-23(28)20-8-4-19(5-9-20)17-26-12-14-29-15-13-26/h4-11H,2-3,12-17H2,1H3,(H,24,28)(H,25,27)
InChIKeyUQZJDPKYRCCMHR-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.90
Rot. Bonds8

About N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide

N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide (PubChem CID 166181272) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide
PubChem CID166181272
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(CN3CCSCC3)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-3-22(27)25-21-10-6-18(7-11-21)16-24-23(28)20-8-4-19(5-9-20)17-26-12-14-29-15-13-26/h4-11H,2-3,12-17H2,1H3,(H,24,28)(H,25,27)
InChIKeyUQZJDPKYRCCMHR-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78887137
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
5-oxo-6-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]hexanoic acid
CID 167882848
N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55781734
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 55637021
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254
N-[2-[4-[(4-benzylpiperazin-1-yl)methyl]anilino]-2-oxoethyl]benzamide
CID 52681744
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
1-benzyl-N-[[4-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 136579023

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide (CID 166181272) is N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide is CCCC(=O)Nc1ccc(CNC(=O)c2ccc(CN3CCSCC3)cc2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The InChIKey is UQZJDPKYRCCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-2-3-22(27)25-21-10-6-18(7-11-21)16-24-23(28)20-8-4-19(5-9-20)17-26-12-14-29-15-13-26/h4-11H,2-3,12-17H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide?
N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 166181272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).