2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone

C21H24FN5OS — CID 162664403

IUPAC2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHRZLNIWLGOCEOA-HNNXBMFYSA-N
MW413.52 g/mol
LogP2.97
Rot. Bonds5

About 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone

2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 162664403) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID162664403
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHRZLNIWLGOCEOA-HNNXBMFYSA-N
XLogP2.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(5-fluoropyridin-2-yl)piperazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601847
Vopimetostat
CID 164752829
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
CID 124201738
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide
CID 1092458
1-Ethyl-3-(5-pyridin-3-yl-7-pyridin-2-yl-benzothiazol-2-yl)-urea
CID 23634414
US9670204, 194 N-cyclopropyl-2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetamide
CID 90420528
4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 150393629
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
CID 159270788
4-(1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 162675619
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164750773
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753664

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone (CID 162664403) is 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone is Cc1cc(F)cnc1N1CCN(C(=O)CNCc2cccc3ncsc23)[C@@H](C)C1.
What is the InChIKey of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is HRZLNIWLGOCEOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-14-8-17(22)10-24-21(14)26-6-7-27(15(2)12-26)19(28)11-23-9-16-4-3-5-18-20(16)29-13-25-18/h3-5,8,10,13,15,23H,6-7,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone?
2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 162664403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).