(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine

C22H24N6OS — CID 89344281

IUPAC(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESC=C(/C=C\c1onc(N)c1C)c1cnc(NC[C@@H](N)Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C22H24N6OS/c1-13(7-8-19-14(2)21(24)28-29-19)20-12-27-22(30-20)26-11-16(23)9-15-10-25-18-6-4-3-5-17(15)18/h3-8,10,12,16,25H,1,9,11,23H2,2H3,(H2,24,28)(H,26,27)/b8-7-/t16-/m0/s1
InChIKeyDJTDJSLTBJTBQT-PTZVLDCSSA-N
MW420.54 g/mol
LogP4.21
Rot. Bonds8

About (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine

(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine (PubChem CID 89344281) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine
PubChem CID89344281
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESC=C(/C=C\c1onc(N)c1C)c1cnc(NC[C@@H](N)Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C22H24N6OS/c1-13(7-8-19-14(2)21(24)28-29-19)20-12-27-22(30-20)26-11-16(23)9-15-10-25-18-6-4-3-5-17(15)18/h3-8,10,12,16,25H,1,9,11,23H2,2H3,(H2,24,28)(H,26,27)/b8-7-/t16-/m0/s1
InChIKeyDJTDJSLTBJTBQT-PTZVLDCSSA-N
XLogP4.21
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine (CID 89344281) is (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine is C=C(/C=C\c1onc(N)c1C)c1cnc(NC[C@@H](N)Cc2c[nH]c3ccccc23)s1.
What is the InChIKey of (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The InChIKey is DJTDJSLTBJTBQT-PTZVLDCSSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13(7-8-19-14(2)21(24)28-29-19)20-12-27-22(30-20)26-11-16(23)9-15-10-25-18-6-4-3-5-17(15)18/h3-8,10,12,16,25H,1,9,11,23H2,2H3,(H2,24,28)(H,26,27)/b8-7-/t16-/m0/s1.
What are the key properties of (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine?
(2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine has a molecular weight of 420.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-[(3Z)-4-(3-amino-4-methyl-1,2-oxazol-5-yl)buta-1,3-dien-2-yl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diamine is sourced from PubChem (CID 89344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).