(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C15H20N4O3S — CID 128617173

IUPAC(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc(CC(C)C)c(NC(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)s1
InChIInChI=1S/C15H20N4O3S/c1-7(2)4-11-14(23-8(3)16-11)18-15(22)19-5-9-10(6-19)13(21)17-12(9)20/h7,9-10H,4-6H2,1-3H3,(H,18,22)(H,17,20,21)/t9-,10+
InChIKeySRMMBNQEIRWALQ-AOOOYVTPSA-N
MW336.42 g/mol
LogP1.39
Rot. Bonds3

About (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 128617173) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID128617173
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc(CC(C)C)c(NC(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)s1
InChIInChI=1S/C15H20N4O3S/c1-7(2)4-11-14(23-8(3)16-11)18-15(22)19-5-9-10(6-19)13(21)17-12(9)20/h7,9-10H,4-6H2,1-3H3,(H,18,22)(H,17,20,21)/t9-,10+
InChIKeySRMMBNQEIRWALQ-AOOOYVTPSA-N
XLogP1.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 128617173) is (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1nc(CC(C)C)c(NC(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)s1.
What is the InChIKey of (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is SRMMBNQEIRWALQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-7(2)4-11-14(23-8(3)16-11)18-15(22)19-5-9-10(6-19)13(21)17-12(9)20/h7,9-10H,4-6H2,1-3H3,(H,18,22)(H,17,20,21)/t9-,10+.
What are the key properties of (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 128617173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).