(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

C28H31Cl2N5O2S — CID 90667275

IUPAC(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C28H31Cl2N5O2S/c1-16(2)22-23(26(37)34-14-6-7-20(34)25(36)33(4)5)38-27-32-28(3,18-10-13-21(30)31-15-18)24(35(22)27)17-8-11-19(29)12-9-17/h8-13,15-16,20,24H,6-7,14H2,1-5H3/t20-,24+,28-/m0/s1
InChIKeyAUGPMAXFNMSASA-VGKYISKLSA-N
MW572.56 g/mol
LogP5.71
Rot. Bonds5

About (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 90667275) has the molecular formula C28H31Cl2N5O2S and a molecular weight of 572.56 g/mol. Its IUPAC name is (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID90667275
Molecular FormulaC28H31Cl2N5O2S
Molecular Weight572.56 g/mol
Exact Mass571.16
IUPAC Name(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C28H31Cl2N5O2S/c1-16(2)22-23(26(37)34-14-6-7-20(34)25(36)33(4)5)38-27-32-28(3,18-10-13-21(30)31-15-18)24(35(22)27)17-8-11-19(29)12-9-17/h8-13,15-16,20,24H,6-7,14H2,1-5H3/t20-,24+,28-/m0/s1
InChIKeyAUGPMAXFNMSASA-VGKYISKLSA-N
XLogP5.71
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 90667275) is (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is AUGPMAXFNMSASA-VGKYISKLSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2S/c1-16(2)22-23(26(37)34-14-6-7-20(34)25(36)33(4)5)38-27-32-28(3,18-10-13-21(30)31-15-18)24(35(22)27)17-8-11-19(29)12-9-17/h8-13,15-16,20,24H,6-7,14H2,1-5H3/t20-,24+,28-/m0/s1.
What are the key properties of (2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 5.71, 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-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90667275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).