methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate

C13H17N3O3S — CID 124866147

IUPACmethyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1nccs1
InChIInChI=1S/C13H17N3O3S/c1-19-11(17)9-7-2-3-8(6-7)10(9)15-12(18)16-13-14-4-5-20-13/h4-5,7-10H,2-3,6H2,1H3,(H2,14,15,16,18)/t7-,8-,9+,10+/m0/s1
InChIKeyNKBGLXUSKXHDDP-AXTSPUMRSA-N
MW295.36 g/mol
LogP1.85
Rot. Bonds3

About methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124866147) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124866147
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1nccs1
InChIInChI=1S/C13H17N3O3S/c1-19-11(17)9-7-2-3-8(6-7)10(9)15-12(18)16-13-14-4-5-20-13/h4-5,7-10H,2-3,6H2,1H3,(H2,14,15,16,18)/t7-,8-,9+,10+/m0/s1
InChIKeyNKBGLXUSKXHDDP-AXTSPUMRSA-N
XLogP1.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

1-cyclopropyl-3-(1,3-thiazol-2-yl)urea
CID 108887577
methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124858381
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(1,3-thiazol-2-yl)urea
CID 71986302
trans-(1R,2R)-2-(1,3-thiazol-2-ylcarbamoylamino)cycloheptane-1-carboxamide
CID 97018542
1-dimethoxyphosphoryl-3-(1,3-thiazol-2-yl)urea
CID 4904044
1-(2,6-dimethoxyphenyl)-3-(1,3-thiazol-2-yl)urea
CID 108867903
benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124864025
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124739072
methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98357954
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315
1-[(2R,3R)-2-(4-chlorophenyl)oxolan-3-yl]-3-(1,3-thiazol-2-yl)urea
CID 97057644
methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124853790

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 124866147) is methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1nccs1.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NKBGLXUSKXHDDP-AXTSPUMRSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-11(17)9-7-2-3-8(6-7)10(9)15-12(18)16-13-14-4-5-20-13/h4-5,7-10H,2-3,6H2,1H3,(H2,14,15,16,18)/t7-,8-,9+,10+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124866147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).