(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C22H20F3N5S — CID 46880407

IUPAC(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIInChI=1S/C22H20F3N5S/c1-13-8-17-10-15(4-5-16(17)11-27-13)20-29-30-21(31-20)28-12-19(26)9-14-2-6-18(7-3-14)22(23,24)25/h2-8,10-11,19H,9,12,26H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyJITNHYKCFBSHCI-IBGZPJMESA-N
MW443.50 g/mol
LogP5.06
Rot. Bonds6

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

(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880407) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880407
Molecular FormulaC22H20F3N5S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIInChI=1S/C22H20F3N5S/c1-13-8-17-10-15(4-5-16(17)11-27-13)20-29-30-21(31-20)28-12-19(26)9-14-2-6-18(7-3-14)22(23,24)25/h2-8,10-11,19H,9,12,26H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyJITNHYKCFBSHCI-IBGZPJMESA-N
XLogP5.06
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880407) is (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is Cc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1.
What is the InChIKey of (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is JITNHYKCFBSHCI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-13-8-17-10-15(4-5-16(17)11-27-13)20-29-30-21(31-20)28-12-19(26)9-14-2-6-18(7-3-14)22(23,24)25/h2-8,10-11,19H,9,12,26H2,1H3,(H,28,30)/t19-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 443.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).