N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

C14H21N3O3S2 — CID 125138603

IUPACN-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S2/c1-17(22(2,19)20)7-13(18)16-14-15-12(8-21-14)11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-,11+/m0/s1
InChIKeyVTYFJILCLSSZDY-GARJFASQSA-N
MW343.47 g/mol
LogP1.88
Rot. Bonds5

About N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 125138603) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
PubChem CID125138603
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC NameN-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1)S(C)(=O)=O
InChIInChI=1S/C14H21N3O3S2/c1-17(22(2,19)20)7-13(18)16-14-15-12(8-21-14)11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-,11+/m0/s1
InChIKeyVTYFJILCLSSZDY-GARJFASQSA-N
XLogP1.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (CID 125138603) is N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is CN(CC(=O)Nc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The InChIKey is VTYFJILCLSSZDY-GARJFASQSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-17(22(2,19)20)7-13(18)16-14-15-12(8-21-14)11-6-9-3-4-10(11)5-9/h8-11H,3-7H2,1-2H3,(H,15,16,18)/t9-,10-,11+/m0/s1.
What are the key properties of N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 343.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 125138603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).