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

C32H42Cl2N4O3S — CID 142320506

IUPAC1-[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
SMILESC=C(CC)CC.CCN(C)c1nc2ccc(C(=O)OC)cc2s1.CNCC1=C(C2CC2)ONC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2N2O.C12H14N2O2S.C6H12/c1-17-7-9-13(18-19-14(9)8-5-6-8)12-10(15)3-2-4-11(12)16;1-4-14(2)12-13-9-6-5-8(11(15)16-3)7-10(9)17-12;1-4-6(3)5-2/h2-4,8,13,17-18H,5-7H2,1H3;5-7H,4H2,1-3H3;3-5H2,1-2H3
InChIKeyMTZWXSYCHKVRHL-UHFFFAOYSA-N
MW633.69 g/mol
LogP8.35
Rot. Bonds9

About 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

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 (PubChem CID 142320506) has the molecular formula C32H42Cl2N4O3S and a molecular weight of 633.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID142320506
Molecular FormulaC32H42Cl2N4O3S
Molecular Weight633.69 g/mol
Exact Mass632.24
IUPAC Name1-[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
SMILESC=C(CC)CC.CCN(C)c1nc2ccc(C(=O)OC)cc2s1.CNCC1=C(C2CC2)ONC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2N2O.C12H14N2O2S.C6H12/c1-17-7-9-13(18-19-14(9)8-5-6-8)12-10(15)3-2-4-11(12)16;1-4-14(2)12-13-9-6-5-8(11(15)16-3)7-10(9)17-12;1-4-6(3)5-2/h2-4,8,13,17-18H,5-7H2,1H3;5-7H,4H2,1-3H3;3-5H2,1-2H3
InChIKeyMTZWXSYCHKVRHL-UHFFFAOYSA-N
XLogP8.35
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)CC.CCN(C)c1nc2ccc(C(=O)OC)cc2s1.CNCC1=C(C2CC2)ONC1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is MTZWXSYCHKVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O.C12H14N2O2S.C6H12/c1-17-7-9-13(18-19-14(9)8-5-6-8)12-10(15)3-2-4-11(12)16;1-4-14(2)12-13-9-6-5-8(11(15)16-3)7-10(9)17-12;1-4-6(3)5-2/h2-4,8,13,17-18H,5-7H2,1H3;5-7H,4H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 633.69 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142320506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).