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

C22H21F3N4S — CID 154292098

IUPAC(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1c[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C22H21F3N4S/c1-13-10-27-19-7-4-15(9-18(13)19)20-12-29-21(30-20)28-11-17(26)8-14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12,17,27H,8,11,26H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyUNYWGSLTKMYDRR-KRWDZBQOSA-N
MW430.50 g/mol
LogP5.60
Rot. Bonds6

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

(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 154292098) has the molecular formula C22H21F3N4S and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID154292098
Molecular FormulaC22H21F3N4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1c[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C22H21F3N4S/c1-13-10-27-19-7-4-15(9-18(13)19)20-12-29-21(30-20)28-11-17(26)8-14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12,17,27H,8,11,26H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyUNYWGSLTKMYDRR-KRWDZBQOSA-N
XLogP5.60
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 154292098) is (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is Cc1c[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is UNYWGSLTKMYDRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21F3N4S/c1-13-10-27-19-7-4-15(9-18(13)19)20-12-29-21(30-20)28-11-17(26)8-14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12,17,27H,8,11,26H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 430.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 154292098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).