7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one

C29H29N3O3S — CID 57335013

IUPAC7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
SMILESO=C1CC(c2ccccc2)c2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2O1
InChIInChI=1S/C29H29N3O3S/c33-28-20-25(21-7-2-1-3-8-21)23-12-11-22(19-26(23)35-28)34-18-6-13-31-14-16-32(17-15-31)29-24-9-4-5-10-27(24)36-30-29/h1-5,7-12,19,25H,6,13-18,20H2
InChIKeyXUOFYMGOCSARQB-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.33
Rot. Bonds7

About 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one

7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one (PubChem CID 57335013) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
PubChem CID57335013
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
SMILESO=C1CC(c2ccccc2)c2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2O1
InChIInChI=1S/C29H29N3O3S/c33-28-20-25(21-7-2-1-3-8-21)23-12-11-22(19-26(23)35-28)34-18-6-13-31-14-16-32(17-15-31)29-24-9-4-5-10-27(24)36-30-29/h1-5,7-12,19,25H,6,13-18,20H2
InChIKeyXUOFYMGOCSARQB-UHFFFAOYSA-N
XLogP5.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275199
2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
CID 122196374
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one
CID 57334706
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 13320443
8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
CID 14280605
3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 19978345
3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 18649244
(3aR,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
CID 102254147
3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
CID 91840906
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one (CID 57335013) is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one is O=C1CC(c2ccccc2)c2ccc(OCCCN3CCN(c4nsc5ccccc45)CC3)cc2O1.
What is the InChIKey of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one?
The InChIKey is XUOFYMGOCSARQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c33-28-20-25(21-7-2-1-3-8-21)23-12-11-22(19-26(23)35-28)34-18-6-13-31-14-16-32(17-15-31)29-24-9-4-5-10-27(24)36-30-29/h1-5,7-12,19,25H,6,13-18,20H2.
What are the key properties of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one?
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one has a molecular weight of 499.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 57335013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).