N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C17H26N2OS2 — CID 98707625

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cs1
InChIInChI=1S/C17H26N2OS2/c1-11(16-8-13-3-4-14(16)7-13)18-17(20)5-6-21-9-15-10-22-12(2)19-15/h10-11,13-14,16H,3-9H2,1-2H3,(H,18,20)/t11-,13-,14-,16-/m0/s1
InChIKeyGIAVUGDTNOYDPQ-PCBIJLKTSA-N
MW338.54 g/mol
LogP4.02
Rot. Bonds7

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 98707625) has the molecular formula C17H26N2OS2 and a molecular weight of 338.54 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID98707625
Molecular FormulaC17H26N2OS2
Molecular Weight338.54 g/mol
Exact Mass338.15
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cs1
InChIInChI=1S/C17H26N2OS2/c1-11(16-8-13-3-4-14(16)7-13)18-17(20)5-6-21-9-15-10-22-12(2)19-15/h10-11,13-14,16H,3-9H2,1-2H3,(H,18,20)/t11-,13-,14-,16-/m0/s1
InChIKeyGIAVUGDTNOYDPQ-PCBIJLKTSA-N
XLogP4.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 129375120
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 98603130
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyridin-4-ylpropanamide
CID 124828623
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 110226345

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 98707625) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cs1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is GIAVUGDTNOYDPQ-PCBIJLKTSA-N. The full InChI is InChI=1S/C17H26N2OS2/c1-11(16-8-13-3-4-14(16)7-13)18-17(20)5-6-21-9-15-10-22-12(2)19-15/h10-11,13-14,16H,3-9H2,1-2H3,(H,18,20)/t11-,13-,14-,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 338.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 98707625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).