(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide

C19H24ClN5OS — CID 129376130

IUPAC(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24ClN5OS/c1-11(17-10-13-3-4-14(17)9-13)21-18(26)12(2)27-19-22-23-24-25(19)16-7-5-15(20)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,21,26)/t11-,12+,13+,14+,17+/m1/s1
InChIKeyFGBVZTWXWRVWEU-RVFOSREFSA-N
MW405.96 g/mol
LogP3.74
Rot. Bonds6

About (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 129376130) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID129376130
Molecular FormulaC19H24ClN5OS
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24ClN5OS/c1-11(17-10-13-3-4-14(17)9-13)21-18(26)12(2)27-19-22-23-24-25(19)16-7-5-15(20)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,21,26)/t11-,12+,13+,14+,17+/m1/s1
InChIKeyFGBVZTWXWRVWEU-RVFOSREFSA-N
XLogP3.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide with MolForge

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Related Compounds

(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)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(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-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 98606828
(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
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide (CID 129376130) is (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is FGBVZTWXWRVWEU-RVFOSREFSA-N. The full InChI is InChI=1S/C19H24ClN5OS/c1-11(17-10-13-3-4-14(17)9-13)21-18(26)12(2)27-19-22-23-24-25(19)16-7-5-15(20)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,21,26)/t11-,12+,13+,14+,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 405.96 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 129376130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).