2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone

C23H35N5O3S2 — CID 50845114

IUPAC2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1csc(-c2cc(S(=O)(=O)N3CCN(CC(C)C)CC3)cn2CC(=O)N2CCCCC2)n1
InChIInChI=1S/C23H35N5O3S2/c1-18(2)14-25-9-11-28(12-10-25)33(30,31)20-13-21(23-24-19(3)17-32-23)27(15-20)16-22(29)26-7-5-4-6-8-26/h13,15,17-18H,4-12,14,16H2,1-3H3
InChIKeyXOAJNWIWYYMVJA-UHFFFAOYSA-N
MW493.70 g/mol
LogP2.89
Rot. Bonds7

About 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone

2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 50845114) has the molecular formula C23H35N5O3S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone
PubChem CID50845114
Molecular FormulaC23H35N5O3S2
Molecular Weight493.70 g/mol
Exact Mass493.22
IUPAC Name2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1csc(-c2cc(S(=O)(=O)N3CCN(CC(C)C)CC3)cn2CC(=O)N2CCCCC2)n1
InChIInChI=1S/C23H35N5O3S2/c1-18(2)14-25-9-11-28(12-10-25)33(30,31)20-13-21(23-24-19(3)17-32-23)27(15-20)16-22(29)26-7-5-4-6-8-26/h13,15,17-18H,4-12,14,16H2,1-3H3
InChIKeyXOAJNWIWYYMVJA-UHFFFAOYSA-N
XLogP2.89
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone (CID 50845114) is 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone is Cc1csc(-c2cc(S(=O)(=O)N3CCN(CC(C)C)CC3)cn2CC(=O)N2CCCCC2)n1.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is XOAJNWIWYYMVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3S2/c1-18(2)14-25-9-11-28(12-10-25)33(30,31)20-13-21(23-24-19(3)17-32-23)27(15-20)16-22(29)26-7-5-4-6-8-26/h13,15,17-18H,4-12,14,16H2,1-3H3.
What are the key properties of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 493.70 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-(4-methyl-1,3-thiazol-2-yl)pyrrol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 50845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).