1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea

C23H27N3O4S2 — CID 46594023

IUPAC1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea
SMILESCOc1ccc2cc(CN(C)C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)s3)ccc2c1
InChIInChI=1S/C23H27N3O4S2/c1-25(16-17-5-6-19-14-20(30-2)8-7-18(19)13-17)23(27)24-15-21-9-10-22(31-21)32(28,29)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,24,27)
InChIKeySNILJMJKMPUTBL-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.04
Rot. Bonds7

About 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea

1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea (PubChem CID 46594023) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea
PubChem CID46594023
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea
SMILESCOc1ccc2cc(CN(C)C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)s3)ccc2c1
InChIInChI=1S/C23H27N3O4S2/c1-25(16-17-5-6-19-14-20(30-2)8-7-18(19)13-17)23(27)24-15-21-9-10-22(31-21)32(28,29)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,24,27)
InChIKeySNILJMJKMPUTBL-UHFFFAOYSA-N
XLogP4.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea with MolForge

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Related Compounds

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide
CID 55918847
1-[(2,3-dichlorophenyl)methyl]-1-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]urea
CID 41191116
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
3-[[2-(methoxymethyl)phenyl]methyl]-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylurea
CID 46594171
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-methoxy-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47097885
N-[[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 55353278
3-(4-ethylphenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]propanamide
CID 32752038

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea (CID 46594023) is 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea is COc1ccc2cc(CN(C)C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)s3)ccc2c1.
What is the InChIKey of 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea?
The InChIKey is SNILJMJKMPUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-25(16-17-5-6-19-14-20(30-2)8-7-18(19)13-17)23(27)24-15-21-9-10-22(31-21)32(28,29)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,24,27).
What are the key properties of 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea?
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea has a molecular weight of 473.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 46594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).