2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone

C24H23Cl2N3O4S — CID 156760307

IUPAC2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2ncco2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O4S/c1-15-16(2)29(10-9-28(15)19-5-3-4-18(25)13-19)24(31)17-6-7-22(20(26)12-17)34(32)14-21(30)23-27-8-11-33-23/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-,34?/m0/s1
InChIKeyLKAKRTZVSKSJQI-CFANGXOFSA-N
MW520.44 g/mol
LogP4.71
Rot. Bonds6

About 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone (PubChem CID 156760307) has the molecular formula C24H23Cl2N3O4S and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone
PubChem CID156760307
Molecular FormulaC24H23Cl2N3O4S
Molecular Weight520.44 g/mol
Exact Mass519.08
IUPAC Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2ncco2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O4S/c1-15-16(2)29(10-9-28(15)19-5-3-4-18(25)13-19)24(31)17-6-7-22(20(26)12-17)34(32)14-21(30)23-27-8-11-33-23/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-,34?/m0/s1
InChIKeyLKAKRTZVSKSJQI-CFANGXOFSA-N
XLogP4.71
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone?
The IUPAC name of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone (CID 156760307) is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone?
The canonical SMILES for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone is C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2ncco2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone?
The InChIKey is LKAKRTZVSKSJQI-CFANGXOFSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4S/c1-15-16(2)29(10-9-28(15)19-5-3-4-18(25)13-19)24(31)17-6-7-22(20(26)12-17)34(32)14-21(30)23-27-8-11-33-23/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-,34?/m0/s1.
What are the key properties of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone?
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone has a molecular weight of 520.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone is sourced from PubChem (CID 156760307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).