cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide

C16H20N4OS — CID 100654677

IUPACcis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@@H]1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H20N4OS/c1-17-14(21)12-9-5-6-10-13(12)18-16-20-19-15(22-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,17,21)(H,18,20)/t12-,13+/m1/s1
InChIKeyMIXUXXKHJYVJBI-OLZOCXBDSA-N
MW316.43 g/mol
LogP2.92
Rot. Bonds4

About cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide

cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide (PubChem CID 100654677) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide
PubChem CID100654677
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Namecis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@@H]1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H20N4OS/c1-17-14(21)12-9-5-6-10-13(12)18-16-20-19-15(22-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,17,21)(H,18,20)/t12-,13+/m1/s1
InChIKeyMIXUXXKHJYVJBI-OLZOCXBDSA-N
XLogP2.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide (CID 100654677) is cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide is CNC(=O)[C@@H]1CCCC[C@@H]1Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide?
The InChIKey is MIXUXXKHJYVJBI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-17-14(21)12-9-5-6-10-13(12)18-16-20-19-15(22-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,17,21)(H,18,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 100654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).