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

C34H41Cl2N5O2S — CID 72734404

IUPAC[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2C(C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H41Cl2N5O2S/c1-20(2)28-29(32(43)40-21(3)7-16-27(40)31(42)39-18-17-38(6)22(4)19-39)44-33-37-34(5,24-10-14-26(36)15-11-24)30(41(28)33)23-8-12-25(35)13-9-23/h8-15,20-22,27,30H,7,16-19H2,1-6H3/t21?,22-,27+,30-,34+/m1/s1
InChIKeyZEYRMSIQYBSOGW-KIHMETKRSA-N
MW654.71 g/mol
LogP6.78
Rot. Bonds5

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

[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone (PubChem CID 72734404) has the molecular formula C34H41Cl2N5O2S and a molecular weight of 654.71 g/mol. Its IUPAC name is [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
PubChem CID72734404
Molecular FormulaC34H41Cl2N5O2S
Molecular Weight654.71 g/mol
Exact Mass653.24
IUPAC Name[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2C(C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H41Cl2N5O2S/c1-20(2)28-29(32(43)40-21(3)7-16-27(40)31(42)39-18-17-38(6)22(4)19-39)44-33-37-34(5,24-10-14-26(36)15-11-24)30(41(28)33)23-8-12-25(35)13-9-23/h8-15,20-22,27,30H,7,16-19H2,1-6H3/t21?,22-,27+,30-,34+/m1/s1
InChIKeyZEYRMSIQYBSOGW-KIHMETKRSA-N
XLogP6.78
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 58006991
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone
CID 58007144
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 58006924
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 44596000
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-2-oxoethyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006827
tert-butyl N-[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
CID 58006931
[(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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058383
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58007116
[(2R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68804768
4-[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58007132
tert-butyl N-[(3S,4S)-1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-(fluoromethyl)pyrrolidin-3-yl]carbamate
CID 58006867
[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058433

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone (CID 72734404) is [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2C(C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone?
The InChIKey is ZEYRMSIQYBSOGW-KIHMETKRSA-N. The full InChI is InChI=1S/C34H41Cl2N5O2S/c1-20(2)28-29(32(43)40-21(3)7-16-27(40)31(42)39-18-17-38(6)22(4)19-39)44-33-37-34(5,24-10-14-26(36)15-11-24)30(41(28)33)23-8-12-25(35)13-9-23/h8-15,20-22,27,30H,7,16-19H2,1-6H3/t21?,22-,27+,30-,34+/m1/s1.
What are the key properties of [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone?
[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 654.71 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 72734404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).