ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate

C16H19N3O3S — CID 900718

IUPACethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C16H19N3O3S/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)12-4-5-13-14(10-12)23-11(2)17-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFCAGVCRJXZSRPO-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.52
Rot. Bonds2

About ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate (PubChem CID 900718) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate
PubChem CID900718
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C16H19N3O3S/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)12-4-5-13-14(10-12)23-11(2)17-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFCAGVCRJXZSRPO-UHFFFAOYSA-N
XLogP2.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate (CID 900718) is ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1.
What is the InChIKey of ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate?
The InChIKey is FCAGVCRJXZSRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)12-4-5-13-14(10-12)23-11(2)17-13/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1,3-benzothiazole-6-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).