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

C26H33N5OS2 — CID 10838967

IUPAC1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1
InChIInChI=1S/C26H33N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(21-11-6-4-5-7-12-21)17-19-9-8-10-20(16-19)22-13-14-27-30-22/h8-10,13-16,21H,4-7,11-12,17H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyQXDOEXBOFWTADF-UHFFFAOYSA-N
MW495.72 g/mol
LogP6.98
Rot. Bonds7

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

1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 10838967) has the molecular formula C26H33N5OS2 and a molecular weight of 495.72 g/mol. Its IUPAC name is 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID10838967
Molecular FormulaC26H33N5OS2
Molecular Weight495.72 g/mol
Exact Mass495.21
IUPAC Name1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1
InChIInChI=1S/C26H33N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(21-11-6-4-5-7-12-21)17-19-9-8-10-20(16-19)22-13-14-27-30-22/h8-10,13-16,21H,4-7,11-12,17H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyQXDOEXBOFWTADF-UHFFFAOYSA-N
XLogP6.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.72
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 10838967) is 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is QXDOEXBOFWTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(21-11-6-4-5-7-12-21)17-19-9-8-10-20(16-19)22-13-14-27-30-22/h8-10,13-16,21H,4-7,11-12,17H2,1-3H3,(H,27,30)(H,29,32).
What are the key properties of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 495.72 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 10838967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).