N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide

C15H18N4O2S — CID 8548794

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCNC(=O)C1
InChIInChI=1S/C15H18N4O2S/c1-18(15(21)10-19-7-6-16-13(20)8-19)9-14-17-11-4-2-3-5-12(11)22-14/h2-5H,6-10H2,1H3,(H,16,20)
InChIKeyXHPGJMIJKVWXQF-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.69
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide (PubChem CID 8548794) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
PubChem CID8548794
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCNC(=O)C1
InChIInChI=1S/C15H18N4O2S/c1-18(15(21)10-19-7-6-16-13(20)8-19)9-14-17-11-4-2-3-5-12(11)22-14/h2-5H,6-10H2,1H3,(H,16,20)
InChIKeyXHPGJMIJKVWXQF-UHFFFAOYSA-N
XLogP0.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
CID 26419188
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9393461
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide (CID 8548794) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide is CN(Cc1nc2ccccc2s1)C(=O)CN1CCNC(=O)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide?
The InChIKey is XHPGJMIJKVWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-18(15(21)10-19-7-6-16-13(20)8-19)9-14-17-11-4-2-3-5-12(11)22-14/h2-5H,6-10H2,1H3,(H,16,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide has a molecular weight of 318.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 8548794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).