1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C23H25N5O2S — CID 142529183

IUPAC1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NSc2ccn(C4CCC4)n2)CCC3)ccn1
InChIInChI=1S/C23H25N5O2S/c1-30-20-14-16(10-12-24-20)19-9-8-15-4-2-7-18(15)22(19)25-23(29)27-31-21-11-13-28(26-21)17-5-3-6-17/h8-14,17H,2-7H2,1H3,(H2,25,27,29)
InChIKeyLYEKQCKDSOYRSI-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.00
Rot. Bonds6

About 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 142529183) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID142529183
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NSc2ccn(C4CCC4)n2)CCC3)ccn1
InChIInChI=1S/C23H25N5O2S/c1-30-20-14-16(10-12-24-20)19-9-8-15-4-2-7-18(15)22(19)25-23(29)27-31-21-11-13-28(26-21)17-5-3-6-17/h8-14,17H,2-7H2,1H3,(H2,25,27,29)
InChIKeyLYEKQCKDSOYRSI-UHFFFAOYSA-N
XLogP5.00
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclobutylazetidin-3-yl)sulfinyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137402555
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 146611581
1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 155224128
3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
CID 174146220
[3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid
CID 170600866
N-ethyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 155744646
1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600876
1-[(4-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)sulfanyl]-3-(5-imidazo[1,2-a]pyridin-7-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 170126274
sodium [7-cyclopropyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl-(1-cyclopropylpyrazol-3-yl)sulfonylazanide
CID 155660678
[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
CID 174146231
1-[5-[2-(2,2-dimethyloxan-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388592

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 142529183) is 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NSc2ccn(C4CCC4)n2)CCC3)ccn1.
What is the InChIKey of 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is LYEKQCKDSOYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-30-20-14-16(10-12-24-20)19-9-8-15-4-2-7-18(15)22(19)25-23(29)27-31-21-11-13-28(26-21)17-5-3-6-17/h8-14,17H,2-7H2,1H3,(H2,25,27,29).
What are the key properties of 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 435.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 142529183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).