[(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]-morpholin-4-ylmethanone

C31H34Cl2N4O3S — CID 24967806

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]-morpholin-4-ylmethanone
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H34Cl2N4O3S/c1-19(2)25-26(29(39)36-14-4-5-24(36)28(38)35-15-17-40-18-16-35)41-30-34-31(3,21-8-12-23(33)13-9-21)27(37(25)30)20-6-10-22(32)11-7-20/h6-13,19,24,27H,4-5,14-18H2,1-3H3/t24-,27+,31-/m0/s1
InChIKeyBUGJCKNLZKKAAE-FDZWRVBXSA-N
MW613.61 g/mol
LogP6.09
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]-morpholin-4-ylmethanone

[(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]-morpholin-4-ylmethanone (PubChem CID 24967806) has the molecular formula C31H34Cl2N4O3S and a molecular weight of 613.61 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone
PubChem CID24967806
Molecular FormulaC31H34Cl2N4O3S
Molecular Weight613.61 g/mol
Exact Mass612.17
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]-morpholin-4-ylmethanone
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H34Cl2N4O3S/c1-19(2)25-26(29(39)36-14-4-5-24(36)28(38)35-15-17-40-18-16-35)41-30-34-31(3,21-8-12-23(33)13-9-21)27(37(25)30)20-6-10-22(32)11-7-20/h6-13,19,24,27H,4-5,14-18H2,1-3H3/t24-,27+,31-/m0/s1
InChIKeyBUGJCKNLZKKAAE-FDZWRVBXSA-N
XLogP6.09
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 56.09
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]-morpholin-4-ylmethanone 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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone (CID 24967806) 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]-morpholin-4-ylmethanone.
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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone is CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)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]-morpholin-4-ylmethanone?
The InChIKey is BUGJCKNLZKKAAE-FDZWRVBXSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3S/c1-19(2)25-26(29(39)36-14-4-5-24(36)28(38)35-15-17-40-18-16-35)41-30-34-31(3,21-8-12-23(33)13-9-21)27(37(25)30)20-6-10-22(32)11-7-20/h6-13,19,24,27H,4-5,14-18H2,1-3H3/t24-,27+,31-/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]-morpholin-4-ylmethanone?
[(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]-morpholin-4-ylmethanone has a molecular weight of 613.61 g/mol, XLogP of 6.09, 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 24967806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).