N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine

C21H18ClN7OS — CID 134392851

IUPACN-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCN(C)Cc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C21H18ClN7OS/c1-29(2)11-12-7-13(19-23-5-6-30-19)9-14(8-12)20-27-28-21(31-20)25-17-4-3-16-15(18(17)22)10-24-26-16/h3-10H,11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyWPQQTPXAAYBBLK-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.20
Rot. Bonds6

About N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine

N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 134392851) has the molecular formula C21H18ClN7OS and a molecular weight of 451.94 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID134392851
Molecular FormulaC21H18ClN7OS
Molecular Weight451.94 g/mol
Exact Mass451.10
IUPAC NameN-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCN(C)Cc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C21H18ClN7OS/c1-29(2)11-12-7-13(19-23-5-6-30-19)9-14(8-12)20-27-28-21(31-20)25-17-4-3-16-15(18(17)22)10-24-26-16/h3-10H,11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyWPQQTPXAAYBBLK-UHFFFAOYSA-N
XLogP5.20
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine (CID 134392851) is N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine is CN(C)Cc1cc(-c2ncco2)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.
What is the InChIKey of N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WPQQTPXAAYBBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7OS/c1-29(2)11-12-7-13(19-23-5-6-30-19)9-14(8-12)20-27-28-21(31-20)25-17-4-3-16-15(18(17)22)10-24-26-16/h3-10H,11H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine?
N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 451.94 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 134392851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).