N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

C31H30N4O3S — CID 45185432

IUPACN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1cc(CN(Cc2ccccn2)C(=O)c2cccc(Cn3cccn3)c2)ccc1OCCc1cccs1
InChIInChI=1S/C31H30N4O3S/c1-37-30-20-25(11-12-29(30)38-17-13-28-10-5-18-39-28)21-34(23-27-9-2-3-14-32-27)31(36)26-8-4-7-24(19-26)22-35-16-6-15-33-35/h2-12,14-16,18-20H,13,17,21-23H2,1H3
InChIKeyIMSFSIWVVOEZFJ-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.86
Rot. Bonds12

About N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 45185432) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID45185432
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC NameN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1cc(CN(Cc2ccccn2)C(=O)c2cccc(Cn3cccn3)c2)ccc1OCCc1cccs1
InChIInChI=1S/C31H30N4O3S/c1-37-30-20-25(11-12-29(30)38-17-13-28-10-5-18-39-28)21-34(23-27-9-2-3-14-32-27)31(36)26-8-4-7-24(19-26)22-35-16-6-15-33-35/h2-12,14-16,18-20H,13,17,21-23H2,1H3
InChIKeyIMSFSIWVVOEZFJ-UHFFFAOYSA-N
XLogP5.86
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 42273986
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 45195678
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 42165859
2,6-difluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 45173406
2-fluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 42406466
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-4-(pyrazol-1-ylmethyl)benzamide
CID 55502855
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 42479899
N-(furan-3-ylmethyl)-3,4-dimethoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 90583211
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55967288
3-methoxy-4-(1,3-thiazol-4-ylmethoxy)-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31842603

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide (CID 45185432) is N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide is COc1cc(CN(Cc2ccccn2)C(=O)c2cccc(Cn3cccn3)c2)ccc1OCCc1cccs1.
What is the InChIKey of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is IMSFSIWVVOEZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-37-30-20-25(11-12-29(30)38-17-13-28-10-5-18-39-28)21-34(23-27-9-2-3-14-32-27)31(36)26-8-4-7-24(19-26)22-35-16-6-15-33-35/h2-12,14-16,18-20H,13,17,21-23H2,1H3.
What are the key properties of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide?
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 538.67 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 45185432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).