(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H24N4O3S — CID 10475388

IUPAC(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)[C@@H]3CCCN3)C(=O)N12
InChIInChI=1S/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/t13-,14+,15+,19+/m0/s1
InChIKeyRXPLCTCCCYUBTM-NRTGNBEESA-N
MW388.49 g/mol
LogP-0.00
Rot. Bonds5

About (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 10475388) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID10475388
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)[C@@H]3CCCN3)C(=O)N12
InChIInChI=1S/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/t13-,14+,15+,19+/m0/s1
InChIKeyRXPLCTCCCYUBTM-NRTGNBEESA-N
XLogP-0.00
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 10475388) is (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is NC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)[C@@H]3CCCN3)C(=O)N12.
What is the InChIKey of (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is RXPLCTCCCYUBTM-NRTGNBEESA-N. The full InChI is InChI=1S/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/t13-,14+,15+,19+/m0/s1.
What are the key properties of (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 10475388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).