3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea

C23H41N7O3S2 — CID 86611206

IUPAC3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea
SMILESCC1CCC(N(C(=O)Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)s2)C2CCNCC2)CC1
InChIInChI=1S/C23H41N7O3S2/c1-18-4-6-19(7-5-18)30(20-8-10-24-11-9-20)23(31)26-22-25-16-21(34-22)17-28-12-14-29(15-13-28)35(32,33)27(2)3/h16,18-20,24H,4-15,17H2,1-3H3,(H,25,26,31)
InChIKeyTZRZRAMLXAJTDD-UHFFFAOYSA-N
MW527.76 g/mol
LogP2.23
Rot. Bonds7

About 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea

3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea (PubChem CID 86611206) has the molecular formula C23H41N7O3S2 and a molecular weight of 527.76 g/mol. Its IUPAC name is 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea.

Molecular Properties

Compound Name3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea
PubChem CID86611206
Molecular FormulaC23H41N7O3S2
Molecular Weight527.76 g/mol
Exact Mass527.27
IUPAC Name3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea
SMILESCC1CCC(N(C(=O)Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)s2)C2CCNCC2)CC1
InChIInChI=1S/C23H41N7O3S2/c1-18-4-6-19(7-5-18)30(20-8-10-24-11-9-20)23(31)26-22-25-16-21(34-22)17-28-12-14-29(15-13-28)35(32,33)27(2)3/h16,18-20,24H,4-15,17H2,1-3H3,(H,25,26,31)
InChIKeyTZRZRAMLXAJTDD-UHFFFAOYSA-N
XLogP2.23
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.76
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea?
The IUPAC name of 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea (CID 86611206) is 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea.
What is the SMILES notation for 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea?
The canonical SMILES for 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea is CC1CCC(N(C(=O)Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)s2)C2CCNCC2)CC1.
What is the InChIKey of 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea?
The InChIKey is TZRZRAMLXAJTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O3S2/c1-18-4-6-19(7-5-18)30(20-8-10-24-11-9-20)23(31)26-22-25-16-21(34-22)17-28-12-14-29(15-13-28)35(32,33)27(2)3/h16,18-20,24H,4-15,17H2,1-3H3,(H,25,26,31).
What are the key properties of 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea?
3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea has a molecular weight of 527.76 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)-1-piperidin-4-ylurea is sourced from PubChem (CID 86611206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).