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

C25H30FN5O2S — CID 58208283

IUPAC1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCc1ccccc1F
InChIInChI=1S/C25H30FN5O2S/c1-30(2)11-12-31(25(33)28-10-9-19-5-3-4-6-21(19)26)15-18-7-8-23(29-14-18)24(32)13-20-16-34-17-22(20)27/h3-8,14,16-17H,9-13,15,27H2,1-2H3,(H,28,33)
InChIKeyITRQFKTTYPHHKE-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.61
Rot. Bonds11

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

1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea (PubChem CID 58208283) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
PubChem CID58208283
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCc1ccccc1F
InChIInChI=1S/C25H30FN5O2S/c1-30(2)11-12-31(25(33)28-10-9-19-5-3-4-6-21(19)26)15-18-7-8-23(29-14-18)24(32)13-20-16-34-17-22(20)27/h3-8,14,16-17H,9-13,15,27H2,1-2H3,(H,28,33)
InChIKeyITRQFKTTYPHHKE-UHFFFAOYSA-N
XLogP3.61
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-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-fluorophenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 70252651
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 67054223
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
N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 67054323
1-benzyl-3-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 86931400
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25030763
N-(2-aminophenyl)-5-[[carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 145488633
N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 59225014

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-[2-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea (CID 58208283) is 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea is CN(C)CCN(Cc1ccc(C(=O)Cc2cscc2N)nc1)C(=O)NCCc1ccccc1F.
What is the InChIKey of 1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The InChIKey is ITRQFKTTYPHHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-30(2)11-12-31(25(33)28-10-9-19-5-3-4-6-21(19)26)15-18-7-8-23(29-14-18)24(32)13-20-16-34-17-22(20)27/h3-8,14,16-17H,9-13,15,27H2,1-2H3,(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-[2-(2-fluorophenyl)ethyl]urea?
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea has a molecular weight of 483.61 g/mol, XLogP of 3.61, 11 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-[2-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 58208283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).