1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea

C18H27ClN6O3S2 — CID 155388875

IUPAC1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1sc(Cl)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1CCCN(C)C1
InChIInChI=1S/C18H27ClN6O3S2/c1-12(2)17-15(8-16(19)29-17)21-18(26)22-30(27,28)25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyWKXJZMVVHAHAOH-ZDUSSCGKSA-N
MW475.04 g/mol
LogP3.23
Rot. Bonds6

About 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea

1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea (PubChem CID 155388875) has the molecular formula C18H27ClN6O3S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
PubChem CID155388875
Molecular FormulaC18H27ClN6O3S2
Molecular Weight475.04 g/mol
Exact Mass474.13
IUPAC Name1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1sc(Cl)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1CCCN(C)C1
InChIInChI=1S/C18H27ClN6O3S2/c1-12(2)17-15(8-16(19)29-17)21-18(26)22-30(27,28)25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyWKXJZMVVHAHAOH-ZDUSSCGKSA-N
XLogP3.23
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The IUPAC name of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea (CID 155388875) is 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea is CC(C)c1sc(Cl)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1CCCN(C)C1.
What is the InChIKey of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The InChIKey is WKXJZMVVHAHAOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27ClN6O3S2/c1-12(2)17-15(8-16(19)29-17)21-18(26)22-30(27,28)25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26)/t13-/m0/s1.
What are the key properties of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea?
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea has a molecular weight of 475.04 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155388875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).