(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C21H29N3O4S2 — CID 31302465

IUPAC(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1
InChIInChI=1S/C21H29N3O4S2/c1-14-10-15(2)12-23(11-14)30(27,28)17-6-4-16(5-7-17)22-20(26)18-13-29-21(3)9-8-19(25)24(18)21/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,26)/t14-,15+,18-,21-/m0/s1
InChIKeyLOWGZSKNQNWTKT-POXQLVPFSA-N
MW451.61 g/mol
LogP2.75
Rot. Bonds4

About (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 31302465) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID31302465
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1
InChIInChI=1S/C21H29N3O4S2/c1-14-10-15(2)12-23(11-14)30(27,28)17-6-4-16(5-7-17)22-20(26)18-13-29-21(3)9-8-19(25)24(18)21/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,26)/t14-,15+,18-,21-/m0/s1
InChIKeyLOWGZSKNQNWTKT-POXQLVPFSA-N
XLogP2.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 31301530
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
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CID 8696497
(3S,7aS)-7a-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 2557155
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
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[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822876
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CID 55700964
(3S,7aS)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95330768

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 31302465) is (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1.
What is the InChIKey of (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is LOWGZSKNQNWTKT-POXQLVPFSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-14-10-15(2)12-23(11-14)30(27,28)17-6-4-16(5-7-17)22-20(26)18-13-29-21(3)9-8-19(25)24(18)21/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,26)/t14-,15+,18-,21-/m0/s1.
What are the key properties of (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 31302465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).