[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C26H22N4O2S — CID 44515711

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nsc4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22N4O2S/c1-32-23-12-10-20(18-19(23)9-11-21-6-4-5-13-27-21)26(31)30-16-14-29(15-17-30)25-22-7-2-3-8-24(22)33-28-25/h2-8,10,12-13,18H,14-17H2,1H3
InChIKeyGLAVFMFDMAVPIX-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.06
Rot. Bonds3

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 44515711) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID44515711
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nsc4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22N4O2S/c1-32-23-12-10-20(18-19(23)9-11-21-6-4-5-13-27-21)26(31)30-16-14-29(15-17-30)25-22-7-2-3-8-24(22)33-28-25/h2-8,10,12-13,18H,14-17H2,1H3
InChIKeyGLAVFMFDMAVPIX-UHFFFAOYSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69037363
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 58024923
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 44515711) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is COc1ccc(C(=O)N2CCN(c3nsc4ccccc34)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is GLAVFMFDMAVPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-32-23-12-10-20(18-19(23)9-11-21-6-4-5-13-27-21)26(31)30-16-14-29(15-17-30)25-22-7-2-3-8-24(22)33-28-25/h2-8,10,12-13,18H,14-17H2,1H3.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 44515711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).