2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C16H22N4O3S2 — CID 3229460

IUPAC2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1CCN(C)CC1
InChIInChI=1S/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21)
InChIKeyZQELAHKPOMJKTH-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.27
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 3229460) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID3229460
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1CCN(C)CC1
InChIInChI=1S/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21)
InChIKeyZQELAHKPOMJKTH-UHFFFAOYSA-N
XLogP1.27
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 7436819
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 29132485
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 3229460) is 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ZQELAHKPOMJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-11(20-8-6-19(2)7-9-20)15(21)18-16-17-13-5-4-12(25(3,22)23)10-14(13)24-16/h4-5,10-11H,6-9H2,1-3H3,(H,17,18,21).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 382.51 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 3229460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).