N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C21H32N6O2S — CID 92724343

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1CCCN(c2nn3c(=O)c(C(=O)NCCN(C)C4CCCCC4)cnc3s2)C1
InChIInChI=1S/C21H32N6O2S/c1-15-7-6-11-26(14-15)21-24-27-19(29)17(13-23-20(27)30-21)18(28)22-10-12-25(2)16-8-4-3-5-9-16/h13,15-16H,3-12,14H2,1-2H3,(H,22,28)/t15-/m1/s1
InChIKeyUZLHNCAPEHEJFK-OAHLLOKOSA-N
MW432.59 g/mol
LogP2.38
Rot. Bonds6

About N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 92724343) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID92724343
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC[C@@H]1CCCN(c2nn3c(=O)c(C(=O)NCCN(C)C4CCCCC4)cnc3s2)C1
InChIInChI=1S/C21H32N6O2S/c1-15-7-6-11-26(14-15)21-24-27-19(29)17(13-23-20(27)30-21)18(28)22-10-12-25(2)16-8-4-3-5-9-16/h13,15-16H,3-12,14H2,1-2H3,(H,22,28)/t15-/m1/s1
InChIKeyUZLHNCAPEHEJFK-OAHLLOKOSA-N
XLogP2.38
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 92724343) is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is C[C@@H]1CCCN(c2nn3c(=O)c(C(=O)NCCN(C)C4CCCCC4)cnc3s2)C1.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is UZLHNCAPEHEJFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-15-7-6-11-26(14-15)21-24-27-19(29)17(13-23-20(27)30-21)18(28)22-10-12-25(2)16-8-4-3-5-9-16/h13,15-16H,3-12,14H2,1-2H3,(H,22,28)/t15-/m1/s1.
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 92724343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).