[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone

C24H23N3O4S — CID 39996426

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C24H23N3O4S/c1-16-25-21(17-7-3-2-4-8-17)22(32-16)24(29)27-13-11-26(12-14-27)23(28)20-15-30-18-9-5-6-10-19(18)31-20/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeyCUFZJLKRAWGMQY-FQEVSTJZSA-N
MW449.53 g/mol
LogP3.24
Rot. Bonds3

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 39996426) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID39996426
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C24H23N3O4S/c1-16-25-21(17-7-3-2-4-8-17)22(32-16)24(29)27-13-11-26(12-14-27)23(28)20-15-30-18-9-5-6-10-19(18)31-20/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeyCUFZJLKRAWGMQY-FQEVSTJZSA-N
XLogP3.24
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 75490372
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42570410
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 51927445
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 43015733
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 70709910

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone (CID 39996426) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is CUFZJLKRAWGMQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-25-21(17-7-3-2-4-8-17)22(32-16)24(29)27-13-11-26(12-14-27)23(28)20-15-30-18-9-5-6-10-19(18)31-20/h2-10,20H,11-15H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 449.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 39996426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).