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

C16H21N5O2S — CID 70003845

IUPAC2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCn1nc(-c2ccc(CC(N)=O)nc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C16H21N5O2S/c1-21-16(19-12-3-2-4-13(22)7-12)24-15(20-21)10-5-6-11(18-9-10)8-14(17)23/h5-6,9,12-13,22H,2-4,7-8H2,1H3,(H2,17,23)/b19-16-/t12-,13-/m1/s1
InChIKeyFMEAKJSFWJOWFT-NDALVIQVSA-N
MW347.44 g/mol
LogP0.78
Rot. Bonds4

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

2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (PubChem CID 70003845) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
PubChem CID70003845
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCn1nc(-c2ccc(CC(N)=O)nc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C16H21N5O2S/c1-21-16(19-12-3-2-4-13(22)7-12)24-15(20-21)10-5-6-11(18-9-10)8-14(17)23/h5-6,9,12-13,22H,2-4,7-8H2,1H3,(H2,17,23)/b19-16-/t12-,13-/m1/s1
InChIKeyFMEAKJSFWJOWFT-NDALVIQVSA-N
XLogP0.78
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (CID 70003845) is 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is Cn1nc(-c2ccc(CC(N)=O)nc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1.
What is the InChIKey of 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The InChIKey is FMEAKJSFWJOWFT-NDALVIQVSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-21-16(19-12-3-2-4-13(22)7-12)24-15(20-21)10-5-6-11(18-9-10)8-14(17)23/h5-6,9,12-13,22H,2-4,7-8H2,1H3,(H2,17,23)/b19-16-/t12-,13-/m1/s1.
What are the key properties of 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
2-[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 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 70003845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).