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

C27H35N5OS2 — CID 10720473

IUPAC1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(-c2cnn(C)c2)cc1)C1CCCCCC1
InChIInChI=1S/C27H35N5OS2/c1-19-15-24(34-3)25(26(29-19)35-4)30-27(33)32(23-9-7-5-6-8-10-23)17-20-11-13-21(14-12-20)22-16-28-31(2)18-22/h11-16,18,23H,5-10,17H2,1-4H3,(H,30,33)
InChIKeyKGXWWSUSRKGCKT-UHFFFAOYSA-N
MW509.75 g/mol
LogP6.99
Rot. Bonds7

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

1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea (PubChem CID 10720473) has the molecular formula C27H35N5OS2 and a molecular weight of 509.75 g/mol. Its IUPAC name is 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea
PubChem CID10720473
Molecular FormulaC27H35N5OS2
Molecular Weight509.75 g/mol
Exact Mass509.23
IUPAC Name1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(-c2cnn(C)c2)cc1)C1CCCCCC1
InChIInChI=1S/C27H35N5OS2/c1-19-15-24(34-3)25(26(29-19)35-4)30-27(33)32(23-9-7-5-6-8-10-23)17-20-11-13-21(14-12-20)22-16-28-31(2)18-22/h11-16,18,23H,5-10,17H2,1-4H3,(H,30,33)
InChIKeyKGXWWSUSRKGCKT-UHFFFAOYSA-N
XLogP6.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea (CID 10720473) is 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(-c2cnn(C)c2)cc1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea?
The InChIKey is KGXWWSUSRKGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS2/c1-19-15-24(34-3)25(26(29-19)35-4)30-27(33)32(23-9-7-5-6-8-10-23)17-20-11-13-21(14-12-20)22-16-28-31(2)18-22/h11-16,18,23H,5-10,17H2,1-4H3,(H,30,33).
What are the key properties of 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea?
1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea has a molecular weight of 509.75 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]urea is sourced from PubChem (CID 10720473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).