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

C20H18F3N5S2 — CID 23653867

IUPAC(2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C20H18F3N5S2/c1-11-17(18-28-15-6-7-25-10-16(15)29-18)30-19(27-11)26-9-14(24)8-12-2-4-13(5-3-12)20(21,22)23/h2-7,10,14H,8-9,24H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyDPYRDHGFLMQGRY-AWEZNQCLSA-N
MW449.53 g/mol
LogP5.12
Rot. Bonds6

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

(2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653867) has the molecular formula C20H18F3N5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653867
Molecular FormulaC20H18F3N5S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name(2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C20H18F3N5S2/c1-11-17(18-28-15-6-7-25-10-16(15)29-18)30-19(27-11)26-9-14(24)8-12-2-4-13(5-3-12)20(21,22)23/h2-7,10,14H,8-9,24H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyDPYRDHGFLMQGRY-AWEZNQCLSA-N
XLogP5.12
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-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-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653867) is (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-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-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1.
What is the InChIKey of (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is DPYRDHGFLMQGRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N5S2/c1-11-17(18-28-15-6-7-25-10-16(15)29-18)30-19(27-11)26-9-14(24)8-12-2-4-13(5-3-12)20(21,22)23/h2-7,10,14H,8-9,24H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 449.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-methyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).