N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C20H26N4OS — CID 59579908

IUPACN-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)NC[C@@H]1CCC2CC1C2(C)C
InChIInChI=1S/C20H26N4OS/c1-4-15-16(26-19(24-15)17-21-8-5-9-22-17)18(25)23-11-12-6-7-13-10-14(12)20(13,2)3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,23,25)/t12-,13?,14?/m0/s1
InChIKeyLTUAOFGOLMIJFC-HSBZDZAISA-N
MW370.52 g/mol
LogP3.96
Rot. Bonds5

About N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 59579908) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID59579908
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)NC[C@@H]1CCC2CC1C2(C)C
InChIInChI=1S/C20H26N4OS/c1-4-15-16(26-19(24-15)17-21-8-5-9-22-17)18(25)23-11-12-6-7-13-10-14(12)20(13,2)3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,23,25)/t12-,13?,14?/m0/s1
InChIKeyLTUAOFGOLMIJFC-HSBZDZAISA-N
XLogP3.96
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 59579908) is N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is CCc1nc(-c2ncccn2)sc1C(=O)NC[C@@H]1CCC2CC1C2(C)C.
What is the InChIKey of N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is LTUAOFGOLMIJFC-HSBZDZAISA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-15-16(26-19(24-15)17-21-8-5-9-22-17)18(25)23-11-12-6-7-13-10-14(12)20(13,2)3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,23,25)/t12-,13?,14?/m0/s1.
What are the key properties of N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59579908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).