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

C18H18ClN3O4S — CID 97489585

IUPAC[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H18ClN3O4S/c1-11-15(20-18(19)27-11)17(24)22-8-6-21(7-9-22)16(23)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1
InChIKeyYLCNGJIYRILIMR-AWEZNQCLSA-N
MW407.88 g/mol
LogP2.23
Rot. Bonds2

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

[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 97489585) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID97489585
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H18ClN3O4S/c1-11-15(20-18(19)27-11)17(24)22-8-6-21(7-9-22)16(23)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1
InChIKeyYLCNGJIYRILIMR-AWEZNQCLSA-N
XLogP2.23
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 75490372
[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
[(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
[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 25484143
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
CID 24545413
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [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) is [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Cc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is YLCNGJIYRILIMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-15(20-18(19)27-11)17(24)22-8-6-21(7-9-22)16(23)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1.
What are the key properties of [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 407.88 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 97489585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).