N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

C22H24N4O4S — CID 91075644

IUPACN-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)N(CCN)c3nccs3)c2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-29-18-7-6-16(13-19(18)30-2)20(27)25-14-15-4-3-5-17(12-15)21(28)26(10-8-23)22-24-9-11-31-22/h3-7,9,11-13H,8,10,14,23H2,1-2H3,(H,25,27)
InChIKeyYUKGYQXEUAIQDL-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.70
Rot. Bonds9

About N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 91075644) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID91075644
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)N(CCN)c3nccs3)c2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-29-18-7-6-16(13-19(18)30-2)20(27)25-14-15-4-3-5-17(12-15)21(28)26(10-8-23)22-24-9-11-31-22/h3-7,9,11-13H,8,10,14,23H2,1-2H3,(H,25,27)
InChIKeyYUKGYQXEUAIQDL-UHFFFAOYSA-N
XLogP2.70
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
3,4-dimethoxy-N-[[3-[phenyl(pyrazol-1-ylmethyl)carbamoyl]phenyl]methyl]benzamide
CID 91600312
3,4-dimethoxy-N-[[3-(2-pyridin-4-ylethylcarbamoyl)phenyl]methyl]benzamide
CID 44819015
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
3,4-dimethoxy-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166121
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (CID 91075644) is N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)N(CCN)c3nccs3)c2)cc1OC.
What is the InChIKey of N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is YUKGYQXEUAIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-29-18-7-6-16(13-19(18)30-2)20(27)25-14-15-4-3-5-17(12-15)21(28)26(10-8-23)22-24-9-11-31-22/h3-7,9,11-13H,8,10,14,23H2,1-2H3,(H,25,27).
What are the key properties of N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 440.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-aminoethyl(1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 91075644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).