[(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-methylpiperazin-1-yl)methanone

C32H37Cl2N5O2S — CID 24968162

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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCN(C)CC2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C32H37Cl2N5O2S/c1-20(2)26-27(30(41)38-15-5-6-25(38)29(40)37-18-16-36(4)17-19-37)42-31-35-32(3,22-9-13-24(34)14-10-22)28(39(26)31)21-7-11-23(33)12-8-21/h7-14,20,25,28H,5-6,15-19H2,1-4H3/t25-,28+,32-/m0/s1
InChIKeyOTZRGWVDYSGNSZ-WLIAIIHGSA-N
MW626.65 g/mol
LogP6.00
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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24968162) has the molecular formula C32H37Cl2N5O2S and a molecular weight of 626.65 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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID24968162
Molecular FormulaC32H37Cl2N5O2S
Molecular Weight626.65 g/mol
Exact Mass625.20
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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCN(C)CC2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C32H37Cl2N5O2S/c1-20(2)26-27(30(41)38-15-5-6-25(38)29(40)37-18-16-36(4)17-19-37)42-31-35-32(3,22-9-13-24(34)14-10-22)28(39(26)31)21-7-11-23(33)12-8-21/h7-14,20,25,28H,5-6,15-19H2,1-4H3/t25-,28+,32-/m0/s1
InChIKeyOTZRGWVDYSGNSZ-WLIAIIHGSA-N
XLogP6.00
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 56.00
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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 24968162) 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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCN(C)CC2)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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OTZRGWVDYSGNSZ-WLIAIIHGSA-N. The full InChI is InChI=1S/C32H37Cl2N5O2S/c1-20(2)26-27(30(41)38-15-5-6-25(38)29(40)37-18-16-36(4)17-19-37)42-31-35-32(3,22-9-13-24(34)14-10-22)28(39(26)31)21-7-11-23(33)12-8-21/h7-14,20,25,28H,5-6,15-19H2,1-4H3/t25-,28+,32-/m0/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]pyrrolidin-2-yl]-(4-methylpiperazin-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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 626.65 g/mol, XLogP of 6.00, 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]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24968162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).