[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride

C23H31ClN4O3S — CID 71252830

IUPAC[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cc(C)c(N2CCN(C(=O)c3ccc(N4[C@H](C)CCS4(=O)=O)cc3)CC2)nc1C.Cl
InChIInChI=1S/C23H30N4O3S.ClH/c1-16-15-17(2)22(24-19(16)4)25-10-12-26(13-11-25)23(28)20-5-7-21(8-6-20)27-18(3)9-14-31(27,29)30;/h5-8,15,18H,9-14H2,1-4H3;1H/t18-;/m1./s1
InChIKeyKPJJXAPKWODPIA-GMUIIQOCSA-N
MW479.05 g/mol
LogP3.32
Rot. Bonds3

About [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride

[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 71252830) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID71252830
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cc(C)c(N2CCN(C(=O)c3ccc(N4[C@H](C)CCS4(=O)=O)cc3)CC2)nc1C.Cl
InChIInChI=1S/C23H30N4O3S.ClH/c1-16-15-17(2)22(24-19(16)4)25-10-12-26(13-11-25)23(28)20-5-7-21(8-6-20)27-18(3)9-14-31(27,29)30;/h5-8,15,18H,9-14H2,1-4H3;1H/t18-;/m1./s1
InChIKeyKPJJXAPKWODPIA-GMUIIQOCSA-N
XLogP3.32
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride (CID 71252830) is [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride is Cc1cc(C)c(N2CCN(C(=O)c3ccc(N4[C@H](C)CCS4(=O)=O)cc3)CC2)nc1C.Cl.
What is the InChIKey of [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is KPJJXAPKWODPIA-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H30N4O3S.ClH/c1-16-15-17(2)22(24-19(16)4)25-10-12-26(13-11-25)23(28)20-5-7-21(8-6-20)27-18(3)9-14-31(27,29)30;/h5-8,15,18H,9-14H2,1-4H3;1H/t18-;/m1./s1.
What are the key properties of [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride?
[4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 479.05 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]phenyl]-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71252830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).