(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide

C28H42FN3O2S — CID 91185052

IUPAC(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
SMILESCCC[C@H](NC1CCc2cccc(F)c2C1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OCC)s1
InChIInChI=1S/C28H42FN3O2S/c1-6-10-24(31-21-15-14-20-12-8-13-23(29)22(20)17-21)26(33)32-27-30-18-25(35-27)19(3)11-9-16-28(4,5)34-7-2/h8,12-13,18-19,21,24,31H,6-7,9-11,14-17H2,1-5H3,(H,30,32,33)/t19?,21?,24-/m0/s1
InChIKeyIZPCMWPZGMLQDZ-HQOBLLPJSA-N
MW503.73 g/mol
LogP6.63
Rot. Bonds13

About (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide

(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide (PubChem CID 91185052) has the molecular formula C28H42FN3O2S and a molecular weight of 503.73 g/mol. Its IUPAC name is (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
PubChem CID91185052
Molecular FormulaC28H42FN3O2S
Molecular Weight503.73 g/mol
Exact Mass503.30
IUPAC Name(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
SMILESCCC[C@H](NC1CCc2cccc(F)c2C1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OCC)s1
InChIInChI=1S/C28H42FN3O2S/c1-6-10-24(31-21-15-14-20-12-8-13-23(29)22(20)17-21)26(33)32-27-30-18-25(35-27)19(3)11-9-16-28(4,5)34-7-2/h8,12-13,18-19,21,24,31H,6-7,9-11,14-17H2,1-5H3,(H,30,32,33)/t19?,21?,24-/m0/s1
InChIKeyIZPCMWPZGMLQDZ-HQOBLLPJSA-N
XLogP6.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The IUPAC name of (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide (CID 91185052) is (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The canonical SMILES for (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide is CCC[C@H](NC1CCc2cccc(F)c2C1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OCC)s1.
What is the InChIKey of (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
The InChIKey is IZPCMWPZGMLQDZ-HQOBLLPJSA-N. The full InChI is InChI=1S/C28H42FN3O2S/c1-6-10-24(31-21-15-14-20-12-8-13-23(29)22(20)17-21)26(33)32-27-30-18-25(35-27)19(3)11-9-16-28(4,5)34-7-2/h8,12-13,18-19,21,24,31H,6-7,9-11,14-17H2,1-5H3,(H,30,32,33)/t19?,21?,24-/m0/s1.
What are the key properties of (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide?
(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide has a molecular weight of 503.73 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide is sourced from PubChem (CID 91185052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).