(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

C18H22FN5OS — CID 7801982

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H22FN5OS/c1-13(17(25)20-11-10-14-6-3-2-4-7-14)26-18-21-22-23-24(18)16-9-5-8-15(19)12-16/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,20,25)/t13-/m0/s1
InChIKeyVKKAABLFUVGPOW-ZDUSSCGKSA-N
MW375.47 g/mol
LogP3.29
Rot. Bonds7

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7801982) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7801982
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H22FN5OS/c1-13(17(25)20-11-10-14-6-3-2-4-7-14)26-18-21-22-23-24(18)16-9-5-8-15(19)12-16/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,20,25)/t13-/m0/s1
InChIKeyVKKAABLFUVGPOW-ZDUSSCGKSA-N
XLogP3.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8797859
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60604436
(2S)-N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7562963
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002
N-(3,4-difluorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500453
N-(4-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18776191
N-[(4-methylphenyl)methyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234847
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41292350
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2534790

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7801982) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is VKKAABLFUVGPOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-13(17(25)20-11-10-14-6-3-2-4-7-14)26-18-21-22-23-24(18)16-9-5-8-15(19)12-16/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,20,25)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 375.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7801982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).