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

C26H22F3N5S2 — CID 140541801

IUPAC4-[(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
SMILESN[C@@H](Cc1cccc(C(F)(F)F)c1)Cc1nc(NCc2ccccc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C26H22F3N5S2/c27-26(28,29)18-8-4-7-17(11-18)12-19(30)13-21-23(24-33-20-9-10-31-15-22(20)35-24)36-25(34-21)32-14-16-5-2-1-3-6-16/h1-11,15,19H,12-14,30H2,(H,32,34)/t19-/m0/s1
InChIKeyKBXZGCQTCAQACF-IBGZPJMESA-N
MW525.63 g/mol
LogP6.56
Rot. Bonds8

About 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

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 (PubChem CID 140541801) has the molecular formula C26H22F3N5S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID140541801
Molecular FormulaC26H22F3N5S2
Molecular Weight525.63 g/mol
Exact Mass525.13
IUPAC Name4-[(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
SMILESN[C@@H](Cc1cccc(C(F)(F)F)c1)Cc1nc(NCc2ccccc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C26H22F3N5S2/c27-26(28,29)18-8-4-7-17(11-18)12-19(30)13-21-23(24-33-20-9-10-31-15-22(20)35-24)36-25(34-21)32-14-16-5-2-1-3-6-16/h1-11,15,19H,12-14,30H2,(H,32,34)/t19-/m0/s1
InChIKeyKBXZGCQTCAQACF-IBGZPJMESA-N
XLogP6.56
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
[1-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 105235142
(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11697668
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
tert-butyl N-[(2S)-1-[[4-bromo-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-formylamino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 140517593
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
1-(1-methylimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 79761514
N-methyl-1-(4-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 66273581
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11538974
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](Cc1cccc(C(F)(F)F)c1)Cc1nc(NCc2ccccc2)sc1-c1nc2ccncc2s1.
What is the InChIKey of 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?
The InChIKey is KBXZGCQTCAQACF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F3N5S2/c27-26(28,29)18-8-4-7-17(11-18)12-19(30)13-21-23(24-33-20-9-10-31-15-22(20)35-24)36-25(34-21)32-14-16-5-2-1-3-6-16/h1-11,15,19H,12-14,30H2,(H,32,34)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.63 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140541801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).