2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole

C18H27N3O2S3 — CID 53039227

IUPAC2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1
InChIInChI=1S/C18H27N3O2S3/c1-5-6-20-7-9-21(10-8-20)26(22,23)17-11-16(25-14(17)4)18-19-15(12-24-18)13(2)3/h11-13H,5-10H2,1-4H3
InChIKeyJNLZVHOYJADUGJ-UHFFFAOYSA-N
MW413.63 g/mol
LogP4.02
Rot. Bonds6

About 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole

2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole (PubChem CID 53039227) has the molecular formula C18H27N3O2S3 and a molecular weight of 413.63 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
PubChem CID53039227
Molecular FormulaC18H27N3O2S3
Molecular Weight413.63 g/mol
Exact Mass413.13
IUPAC Name2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1
InChIInChI=1S/C18H27N3O2S3/c1-5-6-20-7-9-21(10-8-20)26(22,23)17-11-16(25-14(17)4)18-19-15(12-24-18)13(2)3/h11-13H,5-10H2,1-4H3
InChIKeyJNLZVHOYJADUGJ-UHFFFAOYSA-N
XLogP4.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole (CID 53039227) is 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole is CCCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1.
What is the InChIKey of 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The InChIKey is JNLZVHOYJADUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S3/c1-5-6-20-7-9-21(10-8-20)26(22,23)17-11-16(25-14(17)4)18-19-15(12-24-18)13(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 413.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 53039227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).