1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea

C21H22BrN5O2S — CID 87695117

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea
SMILESCOc1cccc(NC(=O)N(S)C2CCN(c3nncc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H22BrN5O2S/c1-29-18-4-2-3-16(12-18)24-21(28)27(30)17-7-9-26(10-8-17)20-19-11-15(22)6-5-14(19)13-23-25-20/h2-6,11-13,17,30H,7-10H2,1H3,(H,24,28)
InChIKeyJGDITIXSHYSAPG-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.75
Rot. Bonds4

About 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea (PubChem CID 87695117) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea
PubChem CID87695117
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea
SMILESCOc1cccc(NC(=O)N(S)C2CCN(c3nncc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C21H22BrN5O2S/c1-29-18-4-2-3-16(12-18)24-21(28)27(30)17-7-9-26(10-8-17)20-19-11-15(22)6-5-14(19)13-23-25-20/h2-6,11-13,17,30H,7-10H2,1H3,(H,24,28)
InChIKeyJGDITIXSHYSAPG-UHFFFAOYSA-N
XLogP4.75
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
CID 87695058
1-(3-aminopropyl)-1-cyclopropyl-3-(3-methoxyphenyl)urea
CID 61309564
1-(azetidin-3-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 66187335
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
1-(1-acetylpiperidin-4-yl)-3-(3-bromophenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 20908059
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550
N-(3-phthalazin-1-yloxyphenyl)acetamide
CID 6410691
1-(3-aminopropyl)-1-cyclobutyl-3-(3-methoxyphenyl)urea
CID 102874255
1-cyclopropyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-(3-methoxyphenyl)urea
CID 90569999
N-(3-methoxyphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875982
N-(3-bromophenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86986361
6-bromo-1-cyclopentyl-N-(3-methoxyphenyl)indazole-4-carboxamide
CID 139593036

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea (CID 87695117) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea is COc1cccc(NC(=O)N(S)C2CCN(c3nncc4ccc(Br)cc34)CC2)c1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea?
The InChIKey is JGDITIXSHYSAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-29-18-4-2-3-16(12-18)24-21(28)27(30)17-7-9-26(10-8-17)20-19-11-15(22)6-5-14(19)13-23-25-20/h2-6,11-13,17,30H,7-10H2,1H3,(H,24,28).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea has a molecular weight of 488.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87695117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).