1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea

C22H25N5O2S — CID 42857732

IUPAC1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccsc4)CC3)nc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-20-5-2-18(3-6-20)24-22(28)25-19-4-7-21(23-14-19)27-11-9-26(10-12-27)15-17-8-13-30-16-17/h2-8,13-14,16H,9-12,15H2,1H3,(H2,24,25,28)
InChIKeyKPBNPWHJHBTUEH-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea

1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 42857732) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
PubChem CID42857732
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccsc4)CC3)nc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-20-5-2-18(3-6-20)24-22(28)25-19-4-7-21(23-14-19)27-11-9-26(10-12-27)15-17-8-13-30-16-17/h2-8,13-14,16H,9-12,15H2,1H3,(H2,24,25,28)
InChIKeyKPBNPWHJHBTUEH-UHFFFAOYSA-N
XLogP4.12
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 42857743
1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83285336
N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42850231
2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857471
1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46054074
4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 42857454
1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857771
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
(4-methoxyphenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824521

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea (CID 42857732) is 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea is COc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccsc4)CC3)nc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is KPBNPWHJHBTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-29-20-5-2-18(3-6-20)24-22(28)25-19-4-7-21(23-14-19)27-11-9-26(10-12-27)15-17-8-13-30-16-17/h2-8,13-14,16H,9-12,15H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea?
1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 423.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 42857732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).