(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one

C22H18N4O3S — CID 118473136

IUPAC(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one
SMILESCN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCCC1=O
InChIInChI=1S/C22H18N4O3S/c1-26(16-8-5-9-17(16)27)22-25-24-20(29-22)19(28)21-23-15-11-10-14(12-18(15)30-21)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyDRCYUNBEYHQRNN-INIZCTEOSA-N
MW418.48 g/mol
LogP4.14
Rot. Bonds5

About (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one

(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one (PubChem CID 118473136) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one
PubChem CID118473136
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one
SMILESCN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCCC1=O
InChIInChI=1S/C22H18N4O3S/c1-26(16-8-5-9-17(16)27)22-25-24-20(29-22)19(28)21-23-15-11-10-14(12-18(15)30-21)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyDRCYUNBEYHQRNN-INIZCTEOSA-N
XLogP4.14
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one?
The IUPAC name of (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one (CID 118473136) is (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one is CN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCCC1=O.
What is the InChIKey of (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one?
The InChIKey is DRCYUNBEYHQRNN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-26(16-8-5-9-17(16)27)22-25-24-20(29-22)19(28)21-23-15-11-10-14(12-18(15)30-21)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one?
(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one has a molecular weight of 418.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one is sourced from PubChem (CID 118473136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).