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

C31H36Cl2N4O3S — CID 142320138

IUPACmethyl 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
SMILESCCC(CC(C)N(CC)c1nc2c(C)cc(C(=O)OC)cc2s1)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H36Cl2N4O3S/c1-6-21(34-16-22-28(36-40-29(22)19-11-12-19)26-23(32)9-8-10-24(26)33)14-18(4)37(7-2)31-35-27-17(3)13-20(30(38)39-5)15-25(27)41-31/h8-10,13,15,18-19,21,34H,6-7,11-12,14,16H2,1-5H3
InChIKeyIBGMSVIQGDHCBG-UHFFFAOYSA-N
MW615.63 g/mol
LogP8.40
Rot. Bonds12

About 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

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 (PubChem CID 142320138) has the molecular formula C31H36Cl2N4O3S and a molecular weight of 615.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID142320138
Molecular FormulaC31H36Cl2N4O3S
Molecular Weight615.63 g/mol
Exact Mass614.19
IUPAC Namemethyl 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
SMILESCCC(CC(C)N(CC)c1nc2c(C)cc(C(=O)OC)cc2s1)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H36Cl2N4O3S/c1-6-21(34-16-22-28(36-40-29(22)19-11-12-19)26-23(32)9-8-10-24(26)33)14-18(4)37(7-2)31-35-27-17(3)13-20(30(38)39-5)15-25(27)41-31/h8-10,13,15,18-19,21,34H,6-7,11-12,14,16H2,1-5H3
InChIKeyIBGMSVIQGDHCBG-UHFFFAOYSA-N
XLogP8.40
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
CID 161302029
2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
CID 161302028
methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
CID 139473779
methyl 4-cyclobutyl-2-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 175692871
methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 134416929
methyl 4-cyclobutyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 139364997
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411303
methyl 2-[(1R,4S,6R)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 153418845
[(2R,4R)-1-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-ethylpiperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095727
2-[[(1S,3R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]-methylamino]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 139407029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC(C)N(CC)c1nc2c(C)cc(C(=O)OC)cc2s1)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of 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?
The InChIKey is IBGMSVIQGDHCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3S/c1-6-21(34-16-22-28(36-40-29(22)19-11-12-19)26-23(32)9-8-10-24(26)33)14-18(4)37(7-2)31-35-27-17(3)13-20(30(38)39-5)15-25(27)41-31/h8-10,13,15,18-19,21,34H,6-7,11-12,14,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 615.63 g/mol, XLogP of 8.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).