N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate

C32H41BrCl2N4O3S — CID 142320093

IUPACN-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCC.CCC(CC)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.CCN(C)c1nc2cc(Br)c(C(=O)OC)cc2s1
InChIInChI=1S/C18H22Cl2N2O.C12H13BrN2O2S.C2H6/c1-3-12(4-2)21-10-13-17(22-23-18(13)11-8-9-11)16-14(19)6-5-7-15(16)20;1-4-15(2)12-14-9-6-8(13)7(11(16)17-3)5-10(9)18-12;1-2/h5-7,11-12,21H,3-4,8-10H2,1-2H3;5-6H,4H2,1-3H3;1-2H3
InChIKeyRRBQJZFCXGECLF-UHFFFAOYSA-N
MW712.58 g/mol
LogP10.13
Rot. Bonds10

About N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate

N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 142320093) has the molecular formula C32H41BrCl2N4O3S and a molecular weight of 712.58 g/mol. Its IUPAC name is N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound NameN-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID142320093
Molecular FormulaC32H41BrCl2N4O3S
Molecular Weight712.58 g/mol
Exact Mass710.15
IUPAC NameN-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCC.CCC(CC)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.CCN(C)c1nc2cc(Br)c(C(=O)OC)cc2s1
InChIInChI=1S/C18H22Cl2N2O.C12H13BrN2O2S.C2H6/c1-3-12(4-2)21-10-13-17(22-23-18(13)11-8-9-11)16-14(19)6-5-7-15(16)20;1-4-15(2)12-14-9-6-8(13)7(11(16)17-3)5-10(9)18-12;1-2/h5-7,11-12,21H,3-4,8-10H2,1-2H3;5-6H,4H2,1-3H3;1-2H3
InChIKeyRRBQJZFCXGECLF-UHFFFAOYSA-N
XLogP10.13
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.58
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]hexan-2-yl-ethylamino]-4-methyl-1,3-benzothiazole-6-carboxylate
CID 142320138
methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]hexan-2-yl-ethylamino]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 142320433
methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate
CID 134416605
methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 164823173
2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid
CID 137392580
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]-N-methylmethanamine;methyl 2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate;3-methylidenepentane
CID 142320506
[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 162076841
methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate
CID 142313036
ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate
CID 134416414
methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate
CID 142453692
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid;methane;methyl 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate;triiodo-λ3-iodane
CID 165098262
1-O-tert-butyl 4-O-methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,4-dicarboxylate
CID 146473169

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate (CID 142320093) is N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate is CC.CCC(CC)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.CCN(C)c1nc2cc(Br)c(C(=O)OC)cc2s1.
What is the InChIKey of N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RRBQJZFCXGECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O.C12H13BrN2O2S.C2H6/c1-3-12(4-2)21-10-13-17(22-23-18(13)11-8-9-11)16-14(19)6-5-7-15(16)20;1-4-15(2)12-14-9-6-8(13)7(11(16)17-3)5-10(9)18-12;1-2/h5-7,11-12,21H,3-4,8-10H2,1-2H3;5-6H,4H2,1-3H3;1-2H3.
What are the key properties of N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate?
N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 712.58 g/mol, XLogP of 10.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]pentan-3-amine;ethane;methyl 5-bromo-2-[ethyl(methyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 142320093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).