N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H31N5O2S — CID 42972513

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(SC(C)C(=O)NC(C)C2CC3CCC2C3)nnc1-c1ccncc1
InChIInChI=1S/C22H31N5O2S/c1-14(19-13-16-4-5-18(19)12-16)24-21(28)15(2)30-22-26-25-20(27(22)10-11-29-3)17-6-8-23-9-7-17/h6-9,14-16,18-19H,4-5,10-13H2,1-3H3,(H,24,28)
InChIKeyHLXARWSCAMGUFH-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.41
Rot. Bonds9

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42972513) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42972513
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(SC(C)C(=O)NC(C)C2CC3CCC2C3)nnc1-c1ccncc1
InChIInChI=1S/C22H31N5O2S/c1-14(19-13-16-4-5-18(19)12-16)24-21(28)15(2)30-22-26-25-20(27(22)10-11-29-3)17-6-8-23-9-7-17/h6-9,14-16,18-19H,4-5,10-13H2,1-3H3,(H,24,28)
InChIKeyHLXARWSCAMGUFH-UHFFFAOYSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43020867
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783969
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46661812
(2R)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9362773
4-[4-(2-methoxyethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 47095779
N-propan-2-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46811246
N-cyclopropyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25162120
(2S)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 124736023
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 98431726
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 124828162
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8959585
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42972513) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCn1c(SC(C)C(=O)NC(C)C2CC3CCC2C3)nnc1-c1ccncc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HLXARWSCAMGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-14(19-13-16-4-5-18(19)12-16)24-21(28)15(2)30-22-26-25-20(27(22)10-11-29-3)17-6-8-23-9-7-17/h6-9,14-16,18-19H,4-5,10-13H2,1-3H3,(H,24,28).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42972513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).