1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea

C23H33N5O3S — CID 97185760

IUPAC1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea
SMILESCc1cc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H33N5O3S/c1-17-4-3-10-27(14-17)15-20-7-5-19(6-8-20)13-24-23(29)25-22-12-18(2)26-28(22)21-9-11-32(30,31)16-21/h5-8,12,17,21H,3-4,9-11,13-16H2,1-2H3,(H2,24,25,29)/t17-,21+/m0/s1
InChIKeyRUZQXBWJKIHABY-LAUBAEHRSA-N
MW459.62 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea

1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea (PubChem CID 97185760) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea
PubChem CID97185760
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea
SMILESCc1cc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H33N5O3S/c1-17-4-3-10-27(14-17)15-20-7-5-19(6-8-20)13-24-23(29)25-22-12-18(2)26-28(22)21-9-11-32(30,31)16-21/h5-8,12,17,21H,3-4,9-11,13-16H2,1-2H3,(H2,24,25,29)/t17-,21+/m0/s1
InChIKeyRUZQXBWJKIHABY-LAUBAEHRSA-N
XLogP3.10
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea?
The IUPAC name of 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea (CID 97185760) is 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea is Cc1cc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea?
The InChIKey is RUZQXBWJKIHABY-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-17-4-3-10-27(14-17)15-20-7-5-19(6-8-20)13-24-23(29)25-22-12-18(2)26-28(22)21-9-11-32(30,31)16-21/h5-8,12,17,21H,3-4,9-11,13-16H2,1-2H3,(H2,24,25,29)/t17-,21+/m0/s1.
What are the key properties of 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea?
1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea has a molecular weight of 459.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 97185760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).