[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone

C35H42Cl2FN5O3S — CID 68804403

IUPAC[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@@H]2C(=O)N2CCN(CCO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C35H42Cl2FN5O3S/c1-20(2)29-30(33(46)42-21(3)6-13-28(42)32(45)41-15-14-40(16-17-44)22(4)19-41)47-34-39-35(5,24-8-10-25(36)11-9-24)31(43(29)34)23-7-12-26(37)27(38)18-23/h7-12,18,20-22,28,31,44H,6,13-17,19H2,1-5H3/t21-,22-,28-,31-,35+/m1/s1
InChIKeySJVLYQSPQYQVHB-JJMCDNNASA-N
MW702.72 g/mol
LogP6.28
Rot. Bonds7

About [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone

[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 68804403) has the molecular formula C35H42Cl2FN5O3S and a molecular weight of 702.72 g/mol. Its IUPAC name is [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
PubChem CID68804403
Molecular FormulaC35H42Cl2FN5O3S
Molecular Weight702.72 g/mol
Exact Mass701.24
IUPAC Name[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@@H]2C(=O)N2CCN(CCO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C35H42Cl2FN5O3S/c1-20(2)29-30(33(46)42-21(3)6-13-28(42)32(45)41-15-14-40(16-17-44)22(4)19-41)47-34-39-35(5,24-8-10-25(36)11-9-24)31(43(29)34)23-7-12-26(37)27(38)18-23/h7-12,18,20-22,28,31,44H,6,13-17,19H2,1-5H3/t21-,22-,28-,31-,35+/m1/s1
InChIKeySJVLYQSPQYQVHB-JJMCDNNASA-N
XLogP6.28
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone (CID 68804403) is [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@@H]2C(=O)N2CCN(CCO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is SJVLYQSPQYQVHB-JJMCDNNASA-N. The full InChI is InChI=1S/C35H42Cl2FN5O3S/c1-20(2)29-30(33(46)42-21(3)6-13-28(42)32(45)41-15-14-40(16-17-44)22(4)19-41)47-34-39-35(5,24-8-10-25(36)11-9-24)31(43(29)34)23-7-12-26(37)27(38)18-23/h7-12,18,20-22,28,31,44H,6,13-17,19H2,1-5H3/t21-,22-,28-,31-,35+/m1/s1.
What are the key properties of [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?
[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 702.72 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 68804403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).