N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide

C22H33N3OS — CID 108726719

IUPACN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1CN1CCC(C)CC1
InChIInChI=1S/C22H33N3OS/c1-14-3-5-25(6-4-14)13-19-15(2)23-21(27-19)24-20(26)22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,23,24,26)
InChIKeyDZZCJOSQBDTDTO-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.84
Rot. Bonds4

About N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide

N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide (PubChem CID 108726719) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide
PubChem CID108726719
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC NameN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1CN1CCC(C)CC1
InChIInChI=1S/C22H33N3OS/c1-14-3-5-25(6-4-14)13-19-15(2)23-21(27-19)24-20(26)22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,23,24,26)
InChIKeyDZZCJOSQBDTDTO-UHFFFAOYSA-N
XLogP4.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide (CID 108726719) is N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide is Cc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1CN1CCC(C)CC1.
What is the InChIKey of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is DZZCJOSQBDTDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-14-3-5-25(6-4-14)13-19-15(2)23-21(27-19)24-20(26)22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide?
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 387.59 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 108726719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).