1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea

C22H24N4O2S — CID 87695058

IUPAC1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
SMILESCOc1cccc(NC(=O)N(S)C2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C22H24N4O2S/c1-28-19-7-4-6-17(15-19)24-22(27)26(29)18-10-13-25(14-11-18)21-20-8-3-2-5-16(20)9-12-23-21/h2-9,12,15,18,29H,10-11,13-14H2,1H3,(H,24,27)
InChIKeyPTONIGPUFRCYQJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.59
Rot. Bonds4

About 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea

1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea (PubChem CID 87695058) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
PubChem CID87695058
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
SMILESCOc1cccc(NC(=O)N(S)C2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C22H24N4O2S/c1-28-19-7-4-6-17(15-19)24-22(27)26(29)18-10-13-25(14-11-18)21-20-8-3-2-5-16(20)9-12-23-21/h2-9,12,15,18,29H,10-11,13-14H2,1H3,(H,24,27)
InChIKeyPTONIGPUFRCYQJ-UHFFFAOYSA-N
XLogP4.59
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-sulfanylurea
CID 87695117
N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-1-ylpiperidine-4-carboxamide
CID 155544056
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87694987
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
1-cyclopropyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-(3-methoxyphenyl)urea
CID 90569999
1-[1-(3-cyanopyrazin-2-yl)azetidin-3-yl]-3-(3-methoxyphenyl)-1-methylurea
CID 139029366
1-(3-aminopropyl)-1-cyclopropyl-3-(3-methoxyphenyl)urea
CID 61309564
N-(3-methoxyphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875982
1-(azetidin-3-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 66187335
1-cyclopentyl-3-(3-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429176
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292

Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea (CID 87695058) is 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea is COc1cccc(NC(=O)N(S)C2CCN(c3nccc4ccccc34)CC2)c1.
What is the InChIKey of 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea?
The InChIKey is PTONIGPUFRCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-28-19-7-4-6-17(15-19)24-22(27)26(29)18-10-13-25(14-11-18)21-20-8-3-2-5-16(20)9-12-23-21/h2-9,12,15,18,29H,10-11,13-14H2,1H3,(H,24,27).
What are the key properties of 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea?
1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea has a molecular weight of 408.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87695058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).