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

C26H33N5O2S — CID 58208085

IUPAC1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
SMILESCN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C26H33N5O2S/c1-30(2)13-14-31(26(33)28-12-6-9-20-7-4-3-5-8-20)17-21-10-11-24(29-16-21)25(32)15-22-18-34-19-23(22)27/h3-5,7-8,10-11,16,18-19H,6,9,12-15,17,27H2,1-2H3,(H,28,33)
InChIKeySGYINYDFBYHYEG-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.86
Rot. Bonds12

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

1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea (PubChem CID 58208085) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
PubChem CID58208085
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
SMILESCN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C26H33N5O2S/c1-30(2)13-14-31(26(33)28-12-6-9-20-7-4-3-5-8-20)17-21-10-11-24(29-16-21)25(32)15-22-18-34-19-23(22)27/h3-5,7-8,10-11,16,18-19H,6,9,12-15,17,27H2,1-2H3,(H,28,33)
InChIKeySGYINYDFBYHYEG-UHFFFAOYSA-N
XLogP3.86
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 58208283
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 58208057
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 58208149
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 67054223
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 70252651
N-(4-aminothiophen-3-yl)-5-[[3-morpholin-4-ylpropyl(3-phenylpropylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 70252323
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224948
tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208056
tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208229
1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 58208131
N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 67054323
1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973334

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-phenylpropyl)urea?
The IUPAC name of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea (CID 58208085) is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea is CN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea?
The InChIKey is SGYINYDFBYHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-30(2)13-14-31(26(33)28-12-6-9-20-7-4-3-5-8-20)17-21-10-11-24(29-16-21)25(32)15-22-18-34-19-23(22)27/h3-5,7-8,10-11,16,18-19H,6,9,12-15,17,27H2,1-2H3,(H,28,33).
What are the key properties of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea?
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea has a molecular weight of 479.65 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylpropyl)urea is sourced from PubChem (CID 58208085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).