1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea

C25H31N5O3S — CID 58208149

IUPAC1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCN(C)C)Cc2ccc(C(=O)Cc3cscc3N)nc2)c1
InChIInChI=1S/C25H31N5O3S/c1-29(2)9-10-30(25(32)28-13-18-5-4-6-21(11-18)33-3)15-19-7-8-23(27-14-19)24(31)12-20-16-34-17-22(20)26/h4-8,11,14,16-17H,9-10,12-13,15,26H2,1-3H3,(H,28,32)
InChIKeyUJWNLFBENOFQMR-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.43
Rot. Bonds11

About 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea

1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 58208149) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID58208149
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCN(C)C)Cc2ccc(C(=O)Cc3cscc3N)nc2)c1
InChIInChI=1S/C25H31N5O3S/c1-29(2)9-10-30(25(32)28-13-18-5-4-6-21(11-18)33-3)15-19-7-8-23(27-14-19)24(31)12-20-16-34-17-22(20)26/h4-8,11,14,16-17H,9-10,12-13,15,26H2,1-3H3,(H,28,32)
InChIKeyUJWNLFBENOFQMR-UHFFFAOYSA-N
XLogP3.43
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208056
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
CID 58208085
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 58208283
N-(4-aminothiophen-3-yl)-5-[3-(dimethylamino)-1-[(3-methoxyphenyl)methylcarbamoylamino]propyl]pyridine-2-carboxamide
CID 67054273
5-(aminomethyl)-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63724046
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 67054223
5-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63722518
tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054163
1-ethyl-3-[(3-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]urea
CID 86984495
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea (CID 58208149) is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N(CCN(C)C)Cc2ccc(C(=O)Cc3cscc3N)nc2)c1.
What is the InChIKey of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is UJWNLFBENOFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-29(2)9-10-30(25(32)28-13-18-5-4-6-21(11-18)33-3)15-19-7-8-23(27-14-19)24(31)12-20-16-34-17-22(20)26/h4-8,11,14,16-17H,9-10,12-13,15,26H2,1-3H3,(H,28,32).
What are the key properties of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 481.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 58208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).