1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride

C20H24ClN5OS — CID 67448261

IUPAC1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12.Cl
InChIInChI=1S/C20H23N5OS.ClH/c1-27-19-17-8-7-15(23-20(26)22-14-9-11-21-12-10-14)13-18(17)25(24-19)16-5-3-2-4-6-16;/h2-8,13-14,21H,9-12H2,1H3,(H2,22,23,26);1H
InChIKeyPXZOSAUAWFUQMN-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride

1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride (PubChem CID 67448261) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride
PubChem CID67448261
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12.Cl
InChIInChI=1S/C20H23N5OS.ClH/c1-27-19-17-8-7-15(23-20(26)22-14-9-11-21-12-10-14)13-18(17)25(24-19)16-5-3-2-4-6-16;/h2-8,13-14,21H,9-12H2,1H3,(H2,22,23,26);1H
InChIKeyPXZOSAUAWFUQMN-UHFFFAOYSA-N
XLogP4.04
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid
CID 118072057
N-(3-methylsulfanyl-1-phenylindazol-6-yl)piperidine-3-carboxamide;hydrochloride
CID 67446765
1-(3-fluoro-4-methylphenyl)-3-piperidin-4-ylurea;hydrochloride
CID 165429684
6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole
CID 58483573
1-(3-ethylphenyl)-3-piperidin-4-ylurea
CID 91143160
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
CID 118409077
3,5-dimethyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424409
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride?
The IUPAC name of 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride (CID 67448261) is 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride.
What is the SMILES notation for 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride?
The canonical SMILES for 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride is CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12.Cl.
What is the InChIKey of 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride?
The InChIKey is PXZOSAUAWFUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS.ClH/c1-27-19-17-8-7-15(23-20(26)22-14-9-11-21-12-10-14)13-18(17)25(24-19)16-5-3-2-4-6-16;/h2-8,13-14,21H,9-12H2,1H3,(H2,22,23,26);1H.
What are the key properties of 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride?
1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride has a molecular weight of 417.97 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperidin-4-ylurea;hydrochloride is sourced from PubChem (CID 67448261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).