3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate

C36H40N10O2S — CID 161232245

IUPAC3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.N#CCCc1cccc2[nH]ncc12.NCCCc1cccc2[nH]ncc12
InChIInChI=1S/C16H18N4O2S.C10H13N3.C10H9N3/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13;2*11-6-2-4-8-3-1-5-10-9(8)7-12-13-10/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20);1,3,5,7H,2,4,6,11H2,(H,12,13);1,3,5,7H,2,4H2,(H,12,13)
InChIKeyUYXCWBIVSOPEKU-UHFFFAOYSA-N
MW676.85 g/mol
LogP6.63
Rot. Bonds11

About 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate

3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 161232245) has the molecular formula C36H40N10O2S and a molecular weight of 676.85 g/mol. Its IUPAC name is 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID161232245
Molecular FormulaC36H40N10O2S
Molecular Weight676.85 g/mol
Exact Mass676.31
IUPAC Name3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.N#CCCc1cccc2[nH]ncc12.NCCCc1cccc2[nH]ncc12
InChIInChI=1S/C16H18N4O2S.C10H13N3.C10H9N3/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13;2*11-6-2-4-8-3-1-5-10-9(8)7-12-13-10/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20);1,3,5,7H,2,4,6,11H2,(H,12,13);1,3,5,7H,2,4H2,(H,12,13)
InChIKeyUYXCWBIVSOPEKU-UHFFFAOYSA-N
XLogP6.63
TPSA187.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 161232245) is 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.N#CCCc1cccc2[nH]ncc12.NCCCc1cccc2[nH]ncc12.
What is the InChIKey of 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UYXCWBIVSOPEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S.C10H13N3.C10H9N3/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13;2*11-6-2-4-8-3-1-5-10-9(8)7-12-13-10/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20);1,3,5,7H,2,4,6,11H2,(H,12,13);1,3,5,7H,2,4H2,(H,12,13).
What are the key properties of 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 676.85 g/mol, XLogP of 6.63, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-yl)propan-1-amine;3-(1H-indazol-4-yl)propanenitrile;methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 161232245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).