tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane

C39H43Cl2I3N8O3S — CID 163631652

IUPACtert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.Cc1nc(-c2ccccn2)sc1C(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I
InChIInChI=1S/C21H18ClN5OS.C16H20ClN3O2.CHI3.CH4/c1-13-18(29-21(26-13)17-4-2-3-10-23-17)20(28)24-11-9-16-12-25-19(27-16)14-5-7-15(22)8-6-14;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h2-8,10,12H,9,11H2,1H3,(H,24,28)(H,25,27);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyHWPLAIJOXIHABR-UHFFFAOYSA-N
MW1155.51 g/mol
LogP11.54
Rot. Bonds10

About tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane (PubChem CID 163631652) has the molecular formula C39H43Cl2I3N8O3S and a molecular weight of 1155.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane
PubChem CID163631652
Molecular FormulaC39H43Cl2I3N8O3S
Molecular Weight1155.51 g/mol
Exact Mass1153.97
IUPAC Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.Cc1nc(-c2ccccn2)sc1C(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I
InChIInChI=1S/C21H18ClN5OS.C16H20ClN3O2.CHI3.CH4/c1-13-18(29-21(26-13)17-4-2-3-10-23-17)20(28)24-11-9-16-12-25-19(27-16)14-5-7-15(22)8-6-14;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h2-8,10,12H,9,11H2,1H3,(H,24,28)(H,25,27);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyHWPLAIJOXIHABR-UHFFFAOYSA-N
XLogP11.54
TPSA150.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.51
LogP ≤ 511.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
CID 163647784
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
CID 163964642
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]hexanamide;iodoform;methane
CID 163427562
N-[(4-chlorophenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138190
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 8927668
N-[(1S)-1-(4-chlorophenyl)propyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 41490350
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 134040764
4-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 18107589
N-(3-chlorophenyl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138637
N-[2-(diethylamino)ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 39084221
N-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 26953998
N-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9255638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane?
The IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane (CID 163631652) is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane.
What is the SMILES notation for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane?
The canonical SMILES for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane is C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.Cc1nc(-c2ccccn2)sc1C(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.
What is the InChIKey of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane?
The InChIKey is HWPLAIJOXIHABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS.C16H20ClN3O2.CHI3.CH4/c1-13-18(29-21(26-13)17-4-2-3-10-23-17)20(28)24-11-9-16-12-25-19(27-16)14-5-7-15(22)8-6-14;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h2-8,10,12H,9,11H2,1H3,(H,24,28)(H,25,27);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4.
What are the key properties of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane?
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane has a molecular weight of 1155.51 g/mol, XLogP of 11.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane is sourced from PubChem (CID 163631652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).