4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C17H20N4O2S — CID 98785729

IUPAC4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)n2)c[nH]1
InChIInChI=1S/C17H20N4O2S/c18-16(23)13-5-12(7-19-13)14-8-24-17(20-14)21-15(22)6-11-4-9-1-2-10(11)3-9/h5,7-11,19H,1-4,6H2,(H2,18,23)(H,20,21,22)/t9-,10-,11-/m0/s1
InChIKeyJSQAQCKVFVGHFA-DCAQKATOSA-N
MW344.44 g/mol
LogP3.00
Rot. Bonds5

About 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 98785729) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID98785729
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)n2)c[nH]1
InChIInChI=1S/C17H20N4O2S/c18-16(23)13-5-12(7-19-13)14-8-24-17(20-14)21-15(22)6-11-4-9-1-2-10(11)3-9/h5,7-11,19H,1-4,6H2,(H2,18,23)(H,20,21,22)/t9-,10-,11-/m0/s1
InChIKeyJSQAQCKVFVGHFA-DCAQKATOSA-N
XLogP3.00
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 119702123
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18556899
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 11919388
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417
4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 120984867
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 18127329
4-[2-(3-piperidin-4-ylbutanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 119702128
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]acetamide
CID 64545243
2-(2-bicyclo[2.2.1]heptanyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 51073156
4-[2-[[2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 97185195
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 18556954

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 98785729) is 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)n2)c[nH]1.
What is the InChIKey of 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is JSQAQCKVFVGHFA-DCAQKATOSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-16(23)13-5-12(7-19-13)14-8-24-17(20-14)21-15(22)6-11-4-9-1-2-10(11)3-9/h5,7-11,19H,1-4,6H2,(H2,18,23)(H,20,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 98785729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).