N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide

C19H26N4O3S2 — CID 30739022

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H26N4O3S2/c1-21(12-18-20-16-4-2-3-5-17(16)27-18)19(24)13-22-7-9-23(10-8-22)15-6-11-28(25,26)14-15/h2-5,15H,6-14H2,1H3/t15-/m1/s1
InChIKeyILAQVIZZYPZZMR-OAHLLOKOSA-N
MW422.58 g/mol
LogP1.06
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide (PubChem CID 30739022) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
PubChem CID30739022
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H26N4O3S2/c1-21(12-18-20-16-4-2-3-5-17(16)27-18)19(24)13-22-7-9-23(10-8-22)15-6-11-28(25,26)14-15/h2-5,15H,6-14H2,1H3/t15-/m1/s1
InChIKeyILAQVIZZYPZZMR-OAHLLOKOSA-N
XLogP1.06
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 56810040
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8548794
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41167070
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 112796921

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide (CID 30739022) is N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide is CN(Cc1nc2ccccc2s1)C(=O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is ILAQVIZZYPZZMR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-21(12-18-20-16-4-2-3-5-17(16)27-18)19(24)13-22-7-9-23(10-8-22)15-6-11-28(25,26)14-15/h2-5,15H,6-14H2,1H3/t15-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 422.58 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 30739022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).