(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide

C22H26N4O2S — CID 9390444

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N4O2S/c1-16(22(27)23-17-6-5-7-18(14-17)28-2)26-12-10-25(11-13-26)15-21-24-19-8-3-4-9-20(19)29-21/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyZWJDOUTUQSDPQB-INIZCTEOSA-N
MW410.54 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 9390444) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
PubChem CID9390444
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N4O2S/c1-16(22(27)23-17-6-5-7-18(14-17)28-2)26-12-10-25(11-13-26)15-21-24-19-8-3-4-9-20(19)29-21/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyZWJDOUTUQSDPQB-INIZCTEOSA-N
XLogP3.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9268335
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
N-(3-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17453491
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 8704511
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide (CID 9390444) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)[C@H](C)N2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is ZWJDOUTUQSDPQB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(22(27)23-17-6-5-7-18(14-17)28-2)26-12-10-25(11-13-26)15-21-24-19-8-3-4-9-20(19)29-21/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 410.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 9390444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).