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

C27H36FN3OS — CID 145165975

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal
SMILESCCC(CC=O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3OS/c1-7-20(10-11-32)21-12-23(28)27(31(15-17(2)3)16-18(4)5)25(13-21)30-22-8-9-24-26(14-22)33-19(6)29-24/h8-9,11-14,17-18,20,30H,7,10,15-16H2,1-6H3
InChIKeyRTULVVCVGGCAQL-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.69
Rot. Bonds11

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

3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal (PubChem CID 145165975) has the molecular formula C27H36FN3OS and a molecular weight of 469.67 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal
PubChem CID145165975
Molecular FormulaC27H36FN3OS
Molecular Weight469.67 g/mol
Exact Mass469.26
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal
SMILESCCC(CC=O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3OS/c1-7-20(10-11-32)21-12-23(28)27(31(15-17(2)3)16-18(4)5)25(13-21)30-22-8-9-24-26(14-22)33-19(6)29-24/h8-9,11-14,17-18,20,30H,7,10,15-16H2,1-6H3
InChIKeyRTULVVCVGGCAQL-UHFFFAOYSA-N
XLogP7.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal (CID 145165975) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal is CCC(CC=O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal?
The InChIKey is RTULVVCVGGCAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3OS/c1-7-20(10-11-32)21-12-23(28)27(31(15-17(2)3)16-18(4)5)25(13-21)30-22-8-9-24-26(14-22)33-19(6)29-24/h8-9,11-14,17-18,20,30H,7,10,15-16H2,1-6H3.
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal has a molecular weight of 469.67 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanal is sourced from PubChem (CID 145165975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).