(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

C31H40Cl2N4O2S — CID 58007045

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC[C@H](O)CN(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H40Cl2N4O2S/c1-19(2)26-27(29(39)36(20(3)4)17-16-25(38)18-35(6)7)40-30-34-31(5,22-10-14-24(33)15-11-22)28(37(26)30)21-8-12-23(32)13-9-21/h8-15,19-20,25,28,38H,16-18H2,1-7H3/t25-,28+,31-/m0/s1
InChIKeyWUJWKOPEWQLBAZ-AAUBNCJJSA-N
MW603.66 g/mol
LogP6.79
Rot. Bonds10

About (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 58007045) has the molecular formula C31H40Cl2N4O2S and a molecular weight of 603.66 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID58007045
Molecular FormulaC31H40Cl2N4O2S
Molecular Weight603.66 g/mol
Exact Mass602.22
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC[C@H](O)CN(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H40Cl2N4O2S/c1-19(2)26-27(29(39)36(20(3)4)17-16-25(38)18-35(6)7)40-30-34-31(5,22-10-14-24(33)15-11-22)28(37(26)30)21-8-12-23(32)13-9-21/h8-15,19-20,25,28,38H,16-18H2,1-7H3/t25-,28+,31-/m0/s1
InChIKeyWUJWKOPEWQLBAZ-AAUBNCJJSA-N
XLogP6.79
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 58007045) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CC(C)C1=C(C(=O)N(CC[C@H](O)CN(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is WUJWKOPEWQLBAZ-AAUBNCJJSA-N. The full InChI is InChI=1S/C31H40Cl2N4O2S/c1-19(2)26-27(29(39)36(20(3)4)17-16-25(38)18-35(6)7)40-30-34-31(5,22-10-14-24(33)15-11-22)28(37(26)30)21-8-12-23(32)13-9-21/h8-15,19-20,25,28,38H,16-18H2,1-7H3/t25-,28+,31-/m0/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 603.66 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S)-4-(dimethylamino)-3-hydroxybutyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58007045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).