3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one

C26H22N4O4S — CID 3853924

IUPAC3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C26H22N4O4S/c31-24(19-15-18-5-1-3-7-21(18)34-25(19)32)28-12-9-17(10-13-28)23-27-11-14-29(23)16-30-20-6-2-4-8-22(20)35-26(30)33/h1-8,11,14-15,17H,9-10,12-13,16H2
InChIKeyXXOIEVPAYUWFHW-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.89
Rot. Bonds4

About 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one

3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 3853924) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID3853924
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C26H22N4O4S/c31-24(19-15-18-5-1-3-7-21(18)34-25(19)32)28-12-9-17(10-13-28)23-27-11-14-29(23)16-30-20-6-2-4-8-22(20)35-26(30)33/h1-8,11,14-15,17H,9-10,12-13,16H2
InChIKeyXXOIEVPAYUWFHW-UHFFFAOYSA-N
XLogP3.89
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 3309914
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115512
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one
CID 53051462

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one (CID 3853924) is 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is XXOIEVPAYUWFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-24(19-15-18-5-1-3-7-21(18)34-25(19)32)28-12-9-17(10-13-28)23-27-11-14-29(23)16-30-20-6-2-4-8-22(20)35-26(30)33/h1-8,11,14-15,17H,9-10,12-13,16H2.
What are the key properties of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 486.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3853924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).