[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C16H22ClN3O3S — CID 124589210

IUPAC[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)C[C@H](C)N1
InChIInChI=1S/C16H22ClN3O3S/c1-11-9-19(10-12(2)18-11)16(21)14-5-4-13(8-15(14)17)20-6-3-7-24(20,22)23/h4-5,8,11-12,18H,3,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyNVVYDVFJQURKBD-TXEJJXNPSA-N
MW371.89 g/mol
LogP1.70
Rot. Bonds2

About [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124589210) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124589210
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)C[C@H](C)N1
InChIInChI=1S/C16H22ClN3O3S/c1-11-9-19(10-12(2)18-11)16(21)14-5-4-13(8-15(14)17)20-6-3-7-24(20,22)23/h4-5,8,11-12,18H,3,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyNVVYDVFJQURKBD-TXEJJXNPSA-N
XLogP1.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 120657274
2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
CID 84818732
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589606
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 119412461
1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
CID 110312578
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295545
2-chloro-N-(2-cyanopropan-2-yl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110615002

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 124589210) is [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)C[C@H](C)N1.
What is the InChIKey of [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is NVVYDVFJQURKBD-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-11-9-19(10-12(2)18-11)16(21)14-5-4-13(8-15(14)17)20-6-3-7-24(20,22)23/h4-5,8,11-12,18H,3,6-7,9-10H2,1-2H3/t11-,12+.
What are the key properties of [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 371.89 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).