3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide

C25H29N3O3S — CID 90619428

IUPAC3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nccs2)cc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3S/c1-30-22-11-9-19(16-23(22)31-18-20-6-3-2-4-7-20)10-12-24(29)27-17-21-8-5-14-28(21)25-26-13-15-32-25/h2-4,6-7,9,11,13,15-16,21H,5,8,10,12,14,17-18H2,1H3,(H,27,29)
InChIKeyQLAXXDCMLVVETK-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.45
Rot. Bonds10

About 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide

3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide (PubChem CID 90619428) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
PubChem CID90619428
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nccs2)cc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3S/c1-30-22-11-9-19(16-23(22)31-18-20-6-3-2-4-7-20)10-12-24(29)27-17-21-8-5-14-28(21)25-26-13-15-32-25/h2-4,6-7,9,11,13,15-16,21H,5,8,10,12,14,17-18H2,1H3,(H,27,29)
InChIKeyQLAXXDCMLVVETK-UHFFFAOYSA-N
XLogP4.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 90618983
3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 99874628
3-(4-chloro-3-fluorophenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619449
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90619443
2-(2-fluorophenoxy)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619345
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
2-pyrimidin-2-ylsulfanyl-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619576
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 167991014
3-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619408
2-(2-methoxyphenoxy)-N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]acetamide
CID 99883057
N-[(1-phenylpyrrolidin-2-yl)methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 90619835
3-(2-methoxynaphthalen-1-yl)-N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]propanamide
CID 99883088

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide (CID 90619428) is 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide is COc1ccc(CCC(=O)NCC2CCCN2c2nccs2)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The InChIKey is QLAXXDCMLVVETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-30-22-11-9-19(16-23(22)31-18-20-6-3-2-4-7-20)10-12-24(29)27-17-21-8-5-14-28(21)25-26-13-15-32-25/h2-4,6-7,9,11,13,15-16,21H,5,8,10,12,14,17-18H2,1H3,(H,27,29).
What are the key properties of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 451.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 90619428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).