(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine

C27H26F3N5S2 — CID 159358028

IUPAC(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCN1C=C(c2nc3ccncc3s2)SC1N(Cc1ccccc1)C[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5S2/c1-34-17-24(25-33-22-10-11-32-14-23(22)36-25)37-26(34)35(15-18-6-3-2-4-7-18)16-21(31)13-19-8-5-9-20(12-19)27(28,29)30/h2-12,14,17,21,26H,13,15-16,31H2,1H3/t21-,26?/m0/s1
InChIKeyLIEDKVGVUZGWLE-GVNKFJBHSA-N
MW541.67 g/mol
LogP6.04
Rot. Bonds8

About (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 159358028) has the molecular formula C27H26F3N5S2 and a molecular weight of 541.67 g/mol. Its IUPAC name is (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID159358028
Molecular FormulaC27H26F3N5S2
Molecular Weight541.67 g/mol
Exact Mass541.16
IUPAC Name(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCN1C=C(c2nc3ccncc3s2)SC1N(Cc1ccccc1)C[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5S2/c1-34-17-24(25-33-22-10-11-32-14-23(22)36-25)37-26(34)35(15-18-6-3-2-4-7-18)16-21(31)13-19-8-5-9-20(12-19)27(28,29)30/h2-12,14,17,21,26H,13,15-16,31H2,1H3/t21-,26?/m0/s1
InChIKeyLIEDKVGVUZGWLE-GVNKFJBHSA-N
XLogP6.04
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

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Related Compounds

4-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]-N-benzyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-amine
CID 140541801
(2S)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 23653968
N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide
CID 68993350
1-(1-methylimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 79761514
2-(1-methylbenzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83976141
1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
CID 104846538
[1-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 105235142
N-methyl-1-(4-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
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3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790
2-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62791242
[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 18202610
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CID 68502522

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 159358028) is (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is CN1C=C(c2nc3ccncc3s2)SC1N(Cc1ccccc1)C[C@@H](N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is LIEDKVGVUZGWLE-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H26F3N5S2/c1-34-17-24(25-33-22-10-11-32-14-23(22)36-25)37-26(34)35(15-18-6-3-2-4-7-18)16-21(31)13-19-8-5-9-20(12-19)27(28,29)30/h2-12,14,17,21,26H,13,15-16,31H2,1H3/t21-,26?/m0/s1.
What are the key properties of (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 541.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-benzyl-1-N-[3-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-2H-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 159358028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).