N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide

C16H21N5O2S — CID 68974474

IUPACN-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(C)/c(=N/[C@@H]3CCC[C@@H](O)C3)s2)cn1
InChIInChI=1S/C16H21N5O2S/c1-10(22)18-14-7-6-11(9-17-14)15-20-21(2)16(24-15)19-12-4-3-5-13(23)8-12/h6-7,9,12-13,23H,3-5,8H2,1-2H3,(H,17,18,22)/b19-16-/t12-,13-/m1/s1
InChIKeyCJJRAWWCMNQTKK-NDALVIQVSA-N
MW347.44 g/mol
LogP1.71
Rot. Bonds3

About N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide

N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (PubChem CID 68974474) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
PubChem CID68974474
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(C)/c(=N/[C@@H]3CCC[C@@H](O)C3)s2)cn1
InChIInChI=1S/C16H21N5O2S/c1-10(22)18-14-7-6-11(9-17-14)15-20-21(2)16(24-15)19-12-4-3-5-13(23)8-12/h6-7,9,12-13,23H,3-5,8H2,1-2H3,(H,17,18,22)/b19-16-/t12-,13-/m1/s1
InChIKeyCJJRAWWCMNQTKK-NDALVIQVSA-N
XLogP1.71
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (CID 68974474) is N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2nn(C)/c(=N/[C@@H]3CCC[C@@H](O)C3)s2)cn1.
What is the InChIKey of N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The InChIKey is CJJRAWWCMNQTKK-NDALVIQVSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10(22)18-14-7-6-11(9-17-14)15-20-21(2)16(24-15)19-12-4-3-5-13(23)8-12/h6-7,9,12-13,23H,3-5,8H2,1-2H3,(H,17,18,22)/b19-16-/t12-,13-/m1/s1.
What are the key properties of N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 68974474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).