1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea

C23H38N6O3S2 — CID 175712985

IUPAC1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(N(C(N)=O)S(=O)(=O)N(c2cnn(C(C)C)c2)[C@@H]2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H38N6O3S2/c1-15(2)21-11-20(22(33-21)16(3)4)29(23(24)30)34(31,32)28(18-9-8-10-26(7)13-18)19-12-25-27(14-19)17(5)6/h11-12,14-18H,8-10,13H2,1-7H3,(H2,24,30)/t18-/m1/s1
InChIKeyGNCWBAFHSGYURB-GOSISDBHSA-N
MW510.73 g/mol
LogP4.50
Rot. Bonds8

About 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea

1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea (PubChem CID 175712985) has the molecular formula C23H38N6O3S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
PubChem CID175712985
Molecular FormulaC23H38N6O3S2
Molecular Weight510.73 g/mol
Exact Mass510.24
IUPAC Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(N(C(N)=O)S(=O)(=O)N(c2cnn(C(C)C)c2)[C@@H]2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H38N6O3S2/c1-15(2)21-11-20(22(33-21)16(3)4)29(23(24)30)34(31,32)28(18-9-8-10-26(7)13-18)19-12-25-27(14-19)17(5)6/h11-12,14-18H,8-10,13H2,1-7H3,(H2,24,30)/t18-/m1/s1
InChIKeyGNCWBAFHSGYURB-GOSISDBHSA-N
XLogP4.50
TPSA104.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea?
The IUPAC name of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea (CID 175712985) is 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea is CC(C)c1cc(N(C(N)=O)S(=O)(=O)N(c2cnn(C(C)C)c2)[C@@H]2CCCN(C)C2)c(C(C)C)s1.
What is the InChIKey of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea?
The InChIKey is GNCWBAFHSGYURB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H38N6O3S2/c1-15(2)21-11-20(22(33-21)16(3)4)29(23(24)30)34(31,32)28(18-9-8-10-26(7)13-18)19-12-25-27(14-19)17(5)6/h11-12,14-18H,8-10,13H2,1-7H3,(H2,24,30)/t18-/m1/s1.
What are the key properties of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea?
1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea has a molecular weight of 510.73 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 175712985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).