N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C21H29N7S — CID 90282440

IUPACN-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cn2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29N7S/c1-20(2)9-16(10-21(3,4)26-20)28(6)19-25-24-18(29-19)17-8-7-14(11-22-17)15-12-23-27(5)13-15/h7-8,11-13,16,26H,9-10H2,1-6H3
InChIKeyVPLOHKHGESUQIK-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.75
Rot. Bonds4

About N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90282440) has the molecular formula C21H29N7S and a molecular weight of 411.58 g/mol. Its IUPAC name is N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90282440
Molecular FormulaC21H29N7S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC NameN-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cn2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29N7S/c1-20(2)9-16(10-21(3,4)26-20)28(6)19-25-24-18(29-19)17-8-7-14(11-22-17)15-12-23-27(5)13-15/h7-8,11-13,16,26H,9-10H2,1-6H3
InChIKeyVPLOHKHGESUQIK-UHFFFAOYSA-N
XLogP3.75
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90282440) is N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CN(c1nnc(-c2ccc(-c3cnn(C)c3)cn2)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VPLOHKHGESUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7S/c1-20(2)9-16(10-21(3,4)26-20)28(6)19-25-24-18(29-19)17-8-7-14(11-22-17)15-12-23-27(5)13-15/h7-8,11-13,16,26H,9-10H2,1-6H3.
What are the key properties of N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 411.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90282440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).