1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride

C26H28ClN5OS2 — CID 67762341

IUPAC1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1.Cl
InChIInChI=1S/C26H27N5OS2.ClH/c1-18-14-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-8-5-4-6-9-19)17-20-10-7-11-21(15-20)22-12-13-27-30-22;/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32);1H
InChIKeyKETTYBFMCTTWNK-UHFFFAOYSA-N
MW526.13 g/mol
LogP6.88
Rot. Bonds8

About 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride (PubChem CID 67762341) has the molecular formula C26H28ClN5OS2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride
PubChem CID67762341
Molecular FormulaC26H28ClN5OS2
Molecular Weight526.13 g/mol
Exact Mass525.14
IUPAC Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1.Cl
InChIInChI=1S/C26H27N5OS2.ClH/c1-18-14-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-8-5-4-6-9-19)17-20-10-7-11-21(15-20)22-12-13-27-30-22;/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32);1H
InChIKeyKETTYBFMCTTWNK-UHFFFAOYSA-N
XLogP6.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 10743645
1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 10722197
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-phenyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]methanamine
CID 10539500
2-amino-3-[3-(1H-pyrazol-5-yl)phenyl]propanoic acid;hydrochloride
CID 135330870
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-phenyl-2-phenylsulfanylacetamide
CID 23365771
1-benzyl-1-(1H-pyrazol-5-ylmethyl)-3-(3,4,5-trifluorophenyl)urea
CID 146129449
N-[[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 154891054
1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
CID 119073642
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride?
The IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride (CID 67762341) is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride?
The canonical SMILES for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1.Cl.
What is the InChIKey of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride?
The InChIKey is KETTYBFMCTTWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS2.ClH/c1-18-14-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-8-5-4-6-9-19)17-20-10-7-11-21(15-20)22-12-13-27-30-22;/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32);1H.
What are the key properties of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride?
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride has a molecular weight of 526.13 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride is sourced from PubChem (CID 67762341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).