(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H24N4O2S — CID 97458129

IUPAC(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C17H24N4O2S/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23)/t13-,14-,15+/m1/s1
InChIKeyFNGJWCFJCOSVHI-KFWWJZLASA-N
MW348.47 g/mol
LogP1.09
Rot. Bonds5

About (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97458129) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97458129
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C17H24N4O2S/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23)/t13-,14-,15+/m1/s1
InChIKeyFNGJWCFJCOSVHI-KFWWJZLASA-N
XLogP1.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97458129) is (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is FNGJWCFJCOSVHI-KFWWJZLASA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97458129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).