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

C21H20ClN7OS — CID 122522532

IUPACN-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESCc1coc(C2=CN(C)C=C(c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)C2(C)C)n1
InChIInChI=1S/C21H20ClN7OS/c1-11-10-30-18(24-11)13-8-29(4)9-14(21(13,2)3)19-27-28-20(31-19)25-16-6-5-15-12(17(16)22)7-23-26-15/h5-10H,1-4H3,(H,23,26)(H,25,28)
InChIKeyYPTUGINHIWJKTK-UHFFFAOYSA-N
MW453.96 g/mol
LogP5.46
Rot. Bonds4

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

N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 122522532) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
PubChem CID122522532
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC NameN-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESCc1coc(C2=CN(C)C=C(c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)C2(C)C)n1
InChIInChI=1S/C21H20ClN7OS/c1-11-10-30-18(24-11)13-8-29(4)9-14(21(13,2)3)19-27-28-20(31-19)25-16-6-5-15-12(17(16)22)7-23-26-15/h5-10H,1-4H3,(H,23,26)(H,25,28)
InChIKeyYPTUGINHIWJKTK-UHFFFAOYSA-N
XLogP5.46
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 55.46
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-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 122522532) is N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Cc1coc(C2=CN(C)C=C(c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)C2(C)C)n1.
What is the InChIKey of N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YPTUGINHIWJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-11-10-30-18(24-11)13-8-29(4)9-14(21(13,2)3)19-27-28-20(31-19)25-16-6-5-15-12(17(16)22)7-23-26-15/h5-10H,1-4H3,(H,23,26)(H,25,28).
What are the key properties of N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
N-(4-chloro-1H-indazol-5-yl)-5-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 453.96 g/mol, XLogP of 5.46, 4 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-[1,4,4-trimethyl-5-(4-methyl-1,3-oxazol-2-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 122522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).