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

C31H34Cl2F2N4O4S — CID 142320433

IUPACmethyl 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
SMILESCCC(CC(C)N(CC)c1nc2c(OC(F)F)cc(C(=O)OC)cc2s1)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H34Cl2F2N4O4S/c1-5-19(36-15-20-26(38-43-28(20)17-10-11-17)25-21(32)8-7-9-22(25)33)12-16(3)39(6-2)31-37-27-23(42-30(34)35)13-18(29(40)41-4)14-24(27)44-31/h7-9,13-14,16-17,19,30,36H,5-6,10-12,15H2,1-4H3
InChIKeyNXLVSFORTNBCOC-UHFFFAOYSA-N
MW667.61 g/mol
LogP8.70
Rot. Bonds14

About 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

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 (PubChem CID 142320433) has the molecular formula C31H34Cl2F2N4O4S and a molecular weight of 667.61 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-(difluoromethoxy)-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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
PubChem CID142320433
Molecular FormulaC31H34Cl2F2N4O4S
Molecular Weight667.61 g/mol
Exact Mass666.16
IUPAC Namemethyl 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
SMILESCCC(CC(C)N(CC)c1nc2c(OC(F)F)cc(C(=O)OC)cc2s1)NCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H34Cl2F2N4O4S/c1-5-19(36-15-20-26(38-43-28(20)17-10-11-17)25-21(32)8-7-9-22(25)33)12-16(3)39(6-2)31-37-27-23(42-30(34)35)13-18(29(40)41-4)14-24(27)44-31/h7-9,13-14,16-17,19,30,36H,5-6,10-12,15H2,1-4H3
InChIKeyNXLVSFORTNBCOC-UHFFFAOYSA-N
XLogP8.70
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-methyl-1,3-benzothiazole-6-carboxylate
CID 142320138
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
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
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
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
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273
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 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 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
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide
CID 152987370
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-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744

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-(difluoromethoxy)-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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate (CID 142320433) is 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.
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-(difluoromethoxy)-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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is CCC(CC(C)N(CC)c1nc2c(OC(F)F)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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?
The InChIKey is NXLVSFORTNBCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2F2N4O4S/c1-5-19(36-15-20-26(38-43-28(20)17-10-11-17)25-21(32)8-7-9-22(25)33)12-16(3)39(6-2)31-37-27-23(42-30(34)35)13-18(29(40)41-4)14-24(27)44-31/h7-9,13-14,16-17,19,30,36H,5-6,10-12,15H2,1-4H3.
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-(difluoromethoxy)-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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate has a molecular weight of 667.61 g/mol, XLogP of 8.70, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 142320433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).