(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H30N4OS — CID 124772121

IUPAC(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C22H30N4OS/c1-13-5-8-20(14(2)9-13)26-12-23-25-22(26)28-16(4)21(27)24-15(3)19-11-17-6-7-18(19)10-17/h5,8-9,12,15-19H,6-7,10-11H2,1-4H3,(H,24,27)/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDIKFUFUVAVKQAA-ZSXDVEMLSA-N
MW398.58 g/mol
LogP4.31
Rot. Bonds6

About (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 124772121) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID124772121
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C22H30N4OS/c1-13-5-8-20(14(2)9-13)26-12-23-25-22(26)28-16(4)21(27)24-15(3)19-11-17-6-7-18(19)10-17/h5,8-9,12,15-19H,6-7,10-11H2,1-4H3,(H,24,27)/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDIKFUFUVAVKQAA-ZSXDVEMLSA-N
XLogP4.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
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-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 42900268
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 129376130
(2R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 98322356
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 124772121) is (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1.
What is the InChIKey of (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DIKFUFUVAVKQAA-ZSXDVEMLSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-13-5-8-20(14(2)9-13)26-12-23-25-22(26)28-16(4)21(27)24-15(3)19-11-17-6-7-18(19)10-17/h5,8-9,12,15-19H,6-7,10-11H2,1-4H3,(H,24,27)/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 398.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 124772121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).