methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate

C28H38FN3O2S — CID 122586435

IUPACmethyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C28H38FN3O2S/c1-8-20(13-27(33)34-7)21-11-23(29)28(32(15-17(2)3)16-18(4)5)25(12-21)31-22-9-10-24-26(14-22)35-19(6)30-24/h9-12,14,17-18,20,31H,8,13,15-16H2,1-7H3
InChIKeyCUFQPLWQDJJHMQ-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.66
Rot. Bonds11

About methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate

methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate (PubChem CID 122586435) has the molecular formula C28H38FN3O2S and a molecular weight of 499.70 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate
PubChem CID122586435
Molecular FormulaC28H38FN3O2S
Molecular Weight499.70 g/mol
Exact Mass499.27
IUPAC Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C28H38FN3O2S/c1-8-20(13-27(33)34-7)21-11-23(29)28(32(15-17(2)3)16-18(4)5)25(12-21)31-22-9-10-24-26(14-22)35-19(6)30-24/h9-12,14,17-18,20,31H,8,13,15-16H2,1-7H3
InChIKeyCUFQPLWQDJJHMQ-UHFFFAOYSA-N
XLogP7.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate (CID 122586435) is methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate is CCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate?
The InChIKey is CUFQPLWQDJJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2S/c1-8-20(13-27(33)34-7)21-11-23(29)28(32(15-17(2)3)16-18(4)5)25(12-21)31-22-9-10-24-26(14-22)35-19(6)30-24/h9-12,14,17-18,20,31H,8,13,15-16H2,1-7H3.
What are the key properties of methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate?
methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate has a molecular weight of 499.70 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoate is sourced from PubChem (CID 122586435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).