[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C27H30Cl2N4OS — CID 71451237

IUPAC[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2C[C@@H](C)N[C@@H](C)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C27H30Cl2N4OS/c1-15(2)23-25(26(34)32-13-16(3)30-17(4)14-32)35-27-31-22(18-5-9-20(28)10-6-18)24(33(23)27)19-7-11-21(29)12-8-19/h5-12,15-17,22,24,30H,13-14H2,1-4H3/t16-,17+,22-,24+/m0/s1
InChIKeyISDUIMHLTMDUCG-FYSHCQJKSA-N
MW529.54 g/mol
LogP6.27
Rot. Bonds4

About [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 71451237) has the molecular formula C27H30Cl2N4OS and a molecular weight of 529.54 g/mol. Its IUPAC name is [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID71451237
Molecular FormulaC27H30Cl2N4OS
Molecular Weight529.54 g/mol
Exact Mass528.15
IUPAC Name[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2C[C@@H](C)N[C@@H](C)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C27H30Cl2N4OS/c1-15(2)23-25(26(34)32-13-16(3)30-17(4)14-32)35-27-31-22(18-5-9-20(28)10-6-18)24(33(23)27)19-7-11-21(29)12-8-19/h5-12,15-17,22,24,30H,13-14H2,1-4H3/t16-,17+,22-,24+/m0/s1
InChIKeyISDUIMHLTMDUCG-FYSHCQJKSA-N
XLogP6.27
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 71451237) is [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2C[C@@H](C)N[C@@H](C)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is ISDUIMHLTMDUCG-FYSHCQJKSA-N. The full InChI is InChI=1S/C27H30Cl2N4OS/c1-15(2)23-25(26(34)32-13-16(3)30-17(4)14-32)35-27-31-22(18-5-9-20(28)10-6-18)24(33(23)27)19-7-11-21(29)12-8-19/h5-12,15-17,22,24,30H,13-14H2,1-4H3/t16-,17+,22-,24+/m0/s1.
What are the key properties of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 529.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 71451237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).