6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole

C17H19ClN4S — CID 164928642

IUPAC6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cc(Cl)cc2sc(N3CCC[C@H](Cn4ccnc4)C3)nc12
InChIInChI=1S/C17H19ClN4S/c1-12-7-14(18)8-15-16(12)20-17(23-15)22-5-2-3-13(10-22)9-21-6-4-19-11-21/h4,6-8,11,13H,2-3,5,9-10H2,1H3/t13-/m1/s1
InChIKeyGBMRNABUGDAJLF-CYBMUJFWSA-N
MW346.89 g/mol
LogP4.37
Rot. Bonds3

About 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole

6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole (PubChem CID 164928642) has the molecular formula C17H19ClN4S and a molecular weight of 346.89 g/mol. Its IUPAC name is 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole
PubChem CID164928642
Molecular FormulaC17H19ClN4S
Molecular Weight346.89 g/mol
Exact Mass346.10
IUPAC Name6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cc(Cl)cc2sc(N3CCC[C@H](Cn4ccnc4)C3)nc12
InChIInChI=1S/C17H19ClN4S/c1-12-7-14(18)8-15-16(12)20-17(23-15)22-5-2-3-13(10-22)9-21-6-4-19-11-21/h4,6-8,11,13H,2-3,5,9-10H2,1H3/t13-/m1/s1
InChIKeyGBMRNABUGDAJLF-CYBMUJFWSA-N
XLogP4.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole (CID 164928642) is 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole is Cc1cc(Cl)cc2sc(N3CCC[C@H](Cn4ccnc4)C3)nc12.
What is the InChIKey of 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole?
The InChIKey is GBMRNABUGDAJLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClN4S/c1-12-7-14(18)8-15-16(12)20-17(23-15)22-5-2-3-13(10-22)9-21-6-4-19-11-21/h4,6-8,11,13H,2-3,5,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole?
6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole has a molecular weight of 346.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 164928642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).