1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea

C19H31N5O4S2 — CID 155400788

IUPAC1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(CC(C)(C)O)c2cnn(C)c2)c(C(C)C)s1
InChIInChI=1S/C19H31N5O4S2/c1-12(2)16-8-15(17(29-16)13(3)4)21-18(25)22-30(27,28)24(11-19(5,6)26)14-9-20-23(7)10-14/h8-10,12-13,26H,11H2,1-7H3,(H2,21,22,25)
InChIKeyXHCGFYIFMWZEAP-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.37
Rot. Bonds8

About 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea

1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea (PubChem CID 155400788) has the molecular formula C19H31N5O4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea
PubChem CID155400788
Molecular FormulaC19H31N5O4S2
Molecular Weight457.62 g/mol
Exact Mass457.18
IUPAC Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(CC(C)(C)O)c2cnn(C)c2)c(C(C)C)s1
InChIInChI=1S/C19H31N5O4S2/c1-12(2)16-8-15(17(29-16)13(3)4)21-18(25)22-30(27,28)24(11-19(5,6)26)14-9-20-23(7)10-14/h8-10,12-13,26H,11H2,1-7H3,(H2,21,22,25)
InChIKeyXHCGFYIFMWZEAP-UHFFFAOYSA-N
XLogP3.37
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
CID 155389463
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155388875
1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
CID 155400712
1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155737716
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737639
2-[3,5-di(propan-2-yl)phenyl]-N-[(1-methylpyrazol-4-yl)-(oxolan-2-ylmethyl)sulfamoyl]acetamide
CID 164929724
CID 155225059
CID 155225059
2-[3,5-di(propan-2-yl)phenyl]-N-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]acetamide
CID 164929687
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278
CID 155225439
CID 155225439

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The IUPAC name of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea (CID 155400788) is 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea is CC(C)c1cc(NC(=O)NS(=O)(=O)N(CC(C)(C)O)c2cnn(C)c2)c(C(C)C)s1.
What is the InChIKey of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The InChIKey is XHCGFYIFMWZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S2/c1-12(2)16-8-15(17(29-16)13(3)4)21-18(25)22-30(27,28)24(11-19(5,6)26)14-9-20-23(7)10-14/h8-10,12-13,26H,11H2,1-7H3,(H2,21,22,25).
What are the key properties of 1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea?
1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea has a molecular weight of 457.62 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 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]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155400788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).