N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

C22H32N4O2S — CID 29362543

IUPACN-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C22H32N4O2S/c1-16-19(17(2)28-25-16)14-29-21-18(10-9-13-23-21)20(27)24-15-22(26(3)4)11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,24,27)
InChIKeyUOGVXALQNUFHGO-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.36
Rot. Bonds7

About N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 29362543) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID29362543
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C22H32N4O2S/c1-16-19(17(2)28-25-16)14-29-21-18(10-9-13-23-21)20(27)24-15-22(26(3)4)11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,24,27)
InChIKeyUOGVXALQNUFHGO-UHFFFAOYSA-N
XLogP4.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethylsulfanyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]pyridine-3-carboxamide
CID 18165140
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 56558588
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 42939342
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
CID 55723994
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 8011618
N-[4-(diethylcarbamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 30888639
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(N-ethylanilino)propyl]pyridine-3-carboxamide
CID 35425242
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 47039288
cyclohexyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 78802072

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (CID 29362543) is N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)NCC1(N(C)C)CCCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is UOGVXALQNUFHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-16-19(17(2)28-25-16)14-29-21-18(10-9-13-23-21)20(27)24-15-22(26(3)4)11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,24,27).
What are the key properties of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 29362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).