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

C27H31F3N6O2S2 — CID 23653971

IUPAC(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@H](Cc2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C27H31F3N6O2S2/c1-37-17-22-24(25-34-21-6-7-31-16-23(21)39-25)40-26(35-22)33-15-20(32-8-9-36-10-12-38-13-11-36)14-18-2-4-19(5-3-18)27(28,29)30/h2-7,16,20,32H,8-15,17H2,1H3,(H,33,35)/t20-/m0/s1
InChIKeyWFNHFDUUHUGBIS-FQEVSTJZSA-N
MW592.71 g/mol
LogP4.93
Rot. Bonds12

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

(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653971) has the molecular formula C27H31F3N6O2S2 and a molecular weight of 592.71 g/mol. Its IUPAC name is (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653971
Molecular FormulaC27H31F3N6O2S2
Molecular Weight592.71 g/mol
Exact Mass592.19
IUPAC Name(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@H](Cc2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C27H31F3N6O2S2/c1-37-17-22-24(25-34-21-6-7-31-16-23(21)39-25)40-26(35-22)33-15-20(32-8-9-36-10-12-38-13-11-36)14-18-2-4-19(5-3-18)27(28,29)30/h2-7,16,20,32H,8-15,17H2,1H3,(H,33,35)/t20-/m0/s1
InChIKeyWFNHFDUUHUGBIS-FQEVSTJZSA-N
XLogP4.93
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653971) is (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COCc1nc(NC[C@H](Cc2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)sc1-c1nc2ccncc2s1.
What is the InChIKey of (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is WFNHFDUUHUGBIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31F3N6O2S2/c1-37-17-22-24(25-34-21-6-7-31-16-23(21)39-25)40-26(35-22)33-15-20(32-8-9-36-10-12-38-13-11-36)14-18-2-4-19(5-3-18)27(28,29)30/h2-7,16,20,32H,8-15,17H2,1H3,(H,33,35)/t20-/m0/s1.
What are the key properties of (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 592.71 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-2-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).