3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

C23H24N4O4S — CID 46462146

IUPAC3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OCc1cscn1
InChIInChI=1S/C23H24N4O4S/c1-30-21-10-17(4-7-20(21)31-13-18-14-32-15-26-18)23(29)25-11-16-2-5-19(6-3-16)27-9-8-24-22(28)12-27/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyBQSILDALFQBEGW-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.60
Rot. Bonds8

About 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 46462146) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID46462146
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OCc1cscn1
InChIInChI=1S/C23H24N4O4S/c1-30-21-10-17(4-7-20(21)31-13-18-14-32-15-26-18)23(29)25-11-16-2-5-19(6-3-16)27-9-8-24-22(28)12-27/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyBQSILDALFQBEGW-UHFFFAOYSA-N
XLogP2.60
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide
CID 55681129
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55801389
3-amino-4-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63830367
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 120946649
3-methoxy-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55728220
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
N-(2-hydroxypropyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78855067
N-[(3-butoxyphenyl)methyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55787478
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46586430
3-methoxy-N-(1-methylpiperidin-4-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55824873
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119418599
3-methoxy-N-(piperidin-3-ylmethyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119464467

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 46462146) is 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is COc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1OCc1cscn1.
What is the InChIKey of 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is BQSILDALFQBEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-30-21-10-17(4-7-20(21)31-13-18-14-32-15-26-18)23(29)25-11-16-2-5-19(6-3-16)27-9-8-24-22(28)12-27/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 452.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 46462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).