N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide

C18H15ClN6O2S — CID 122522580

IUPACN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CO)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C18H15ClN6O2S/c1-9(27)21-12-5-10(8-26)4-11(6-12)17-24-25-18(28-17)22-15-3-2-14-13(16(15)19)7-20-23-14/h2-7,26H,8H2,1H3,(H,20,23)(H,21,27)(H,22,25)
InChIKeyLVXQQKCRURQTNB-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide

N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide (PubChem CID 122522580) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
PubChem CID122522580
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC NameN-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CO)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1
InChIInChI=1S/C18H15ClN6O2S/c1-9(27)21-12-5-10(8-26)4-11(6-12)17-24-25-18(28-17)22-15-3-2-14-13(16(15)19)7-20-23-14/h2-7,26H,8H2,1H3,(H,20,23)(H,21,27)(H,22,25)
InChIKeyLVXQQKCRURQTNB-UHFFFAOYSA-N
XLogP3.93
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide (CID 122522580) is N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide is CC(=O)Nc1cc(CO)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.
What is the InChIKey of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide?
The InChIKey is LVXQQKCRURQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c1-9(27)21-12-5-10(8-26)4-11(6-12)17-24-25-18(28-17)22-15-3-2-14-13(16(15)19)7-20-23-14/h2-7,26H,8H2,1H3,(H,20,23)(H,21,27)(H,22,25).
What are the key properties of N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide?
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide has a molecular weight of 414.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 122522580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).