(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C23H22F3N5OS — CID 23654513

IUPAC(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2n1
InChIInChI=1S/C23H22F3N5OS/c1-32-13-20-21(19-7-4-15-11-28-9-8-18(15)30-19)33-22(31-20)29-12-17(27)10-14-2-5-16(6-3-14)23(24,25)26/h2-9,11,17H,10,12-13,27H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyOTYWCJLDOQPLSL-KRWDZBQOSA-N
MW473.52 g/mol
LogP4.90
Rot. Bonds8

About (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654513) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654513
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2n1
InChIInChI=1S/C23H22F3N5OS/c1-32-13-20-21(19-7-4-15-11-28-9-8-18(15)30-19)33-22(31-20)29-12-17(27)10-14-2-5-16(6-3-14)23(24,25)26/h2-9,11,17H,10,12-13,27H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyOTYWCJLDOQPLSL-KRWDZBQOSA-N
XLogP4.90
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654513) is (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2n1.
What is the InChIKey of (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is OTYWCJLDOQPLSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-32-13-20-21(19-7-4-15-11-28-9-8-18(15)30-19)33-22(31-20)29-12-17(27)10-14-2-5-16(6-3-14)23(24,25)26/h2-9,11,17H,10,12-13,27H2,1H3,(H,29,31)/t17-/m0/s1.
What are the key properties of (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 473.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-(methoxymethyl)-5-(1,6-naphthyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).