4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide

C22H28N2O5S — CID 161116113

IUPAC4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide
SMILESCC(=O)c1ccc(C(=O)CCc2ccc(C(=O)NCCN(CCO)CCO)cc2)s1
InChIInChI=1S/C22H28N2O5S/c1-16(27)20-8-9-21(30-20)19(28)7-4-17-2-5-18(6-3-17)22(29)23-10-11-24(12-14-25)13-15-26/h2-3,5-6,8-9,25-26H,4,7,10-15H2,1H3,(H,23,29)
InChIKeyRWVXJTYQYFVVGB-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.78
Rot. Bonds13

About 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide

4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide (PubChem CID 161116113) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide
PubChem CID161116113
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide
SMILESCC(=O)c1ccc(C(=O)CCc2ccc(C(=O)NCCN(CCO)CCO)cc2)s1
InChIInChI=1S/C22H28N2O5S/c1-16(27)20-8-9-21(30-20)19(28)7-4-17-2-5-18(6-3-17)22(29)23-10-11-24(12-14-25)13-15-26/h2-3,5-6,8-9,25-26H,4,7,10-15H2,1H3,(H,23,29)
InChIKeyRWVXJTYQYFVVGB-UHFFFAOYSA-N
XLogP1.78
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 158647953
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(diethylamino)ethyl]-4-[2-(methylamino)ethyl]benzamide
CID 10564500
methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
CID 91817348
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
5-acetyl-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 36843403
4-(bromomethyl)-N-(2-hydroxyethyl)benzamide
CID 82110896
N-[2-[ethyl-[2-[4-(methanesulfonamido)phenyl]ethyl]amino]ethyl]-4-(methanesulfonamido)benzamide
CID 67936156
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
4-[3-[3-(2-aminoacetyl)phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 160826418
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide?
The IUPAC name of 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide (CID 161116113) is 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide?
The canonical SMILES for 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide is CC(=O)c1ccc(C(=O)CCc2ccc(C(=O)NCCN(CCO)CCO)cc2)s1.
What is the InChIKey of 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide?
The InChIKey is RWVXJTYQYFVVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(27)20-8-9-21(30-20)19(28)7-4-17-2-5-18(6-3-17)22(29)23-10-11-24(12-14-25)13-15-26/h2-3,5-6,8-9,25-26H,4,7,10-15H2,1H3,(H,23,29).
What are the key properties of 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide?
4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide has a molecular weight of 432.54 g/mol, XLogP of 1.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-acetylthiophen-2-yl)-3-oxopropyl]-N-[2-[bis(2-hydroxyethyl)amino]ethyl]benzamide is sourced from PubChem (CID 161116113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).