cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C11H15N3O3S — CID 2169381

IUPACcis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-6-13-14-11(18-6)12-9(15)7-4-2-3-5-8(7)10(16)17/h7-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t7-,8+/m0/s1
InChIKeyLZMSPJFUNFTFCQ-JGVFFNPUSA-N
MW269.33 g/mol
LogP1.68
Rot. Bonds3

About cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 2169381) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID2169381
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namecis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-6-13-14-11(18-6)12-9(15)7-4-2-3-5-8(7)10(16)17/h7-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t7-,8+/m0/s1
InChIKeyLZMSPJFUNFTFCQ-JGVFFNPUSA-N
XLogP1.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 2169381) is cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1nnc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)s1.
What is the InChIKey of cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LZMSPJFUNFTFCQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-13-14-11(18-6)12-9(15)7-4-2-3-5-8(7)10(16)17/h7-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2169381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).