(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine

C25H26F3N5S — CID 89367474

IUPAC(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESC=C1N=C(C)c2cc(-c3nnc(NC[C@H](Cc4cccc(C(F)(F)F)c4)NC(C)C)s3)ccc21
InChIInChI=1S/C25H26F3N5S/c1-14(2)30-20(11-17-6-5-7-19(10-17)25(26,27)28)13-29-24-33-32-23(34-24)18-8-9-21-15(3)31-16(4)22(21)12-18/h5-10,12,14,20,30H,3,11,13H2,1-2,4H3,(H,29,33)/t20-/m0/s1
InChIKeyKSASXXHCPAYOFD-FQEVSTJZSA-N
MW485.58 g/mol
LogP6.04
Rot. Bonds8

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

(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 89367474) has the molecular formula C25H26F3N5S and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID89367474
Molecular FormulaC25H26F3N5S
Molecular Weight485.58 g/mol
Exact Mass485.19
IUPAC Name(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESC=C1N=C(C)c2cc(-c3nnc(NC[C@H](Cc4cccc(C(F)(F)F)c4)NC(C)C)s3)ccc21
InChIInChI=1S/C25H26F3N5S/c1-14(2)30-20(11-17-6-5-7-19(10-17)25(26,27)28)13-29-24-33-32-23(34-24)18-8-9-21-15(3)31-16(4)22(21)12-18/h5-10,12,14,20,30H,3,11,13H2,1-2,4H3,(H,29,33)/t20-/m0/s1
InChIKeyKSASXXHCPAYOFD-FQEVSTJZSA-N
XLogP6.04
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 89367474) is (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is C=C1N=C(C)c2cc(-c3nnc(NC[C@H](Cc4cccc(C(F)(F)F)c4)NC(C)C)s3)ccc21.
What is the InChIKey of (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is KSASXXHCPAYOFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26F3N5S/c1-14(2)30-20(11-17-6-5-7-19(10-17)25(26,27)28)13-29-24-33-32-23(34-24)18-8-9-21-15(3)31-16(4)22(21)12-18/h5-10,12,14,20,30H,3,11,13H2,1-2,4H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 485.58 g/mol, XLogP of 6.04, 8 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-methyl-1-methylideneisoindol-5-yl)-1,3,4-thiadiazol-2-yl]-2-N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 89367474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).