(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H25N3O4S2 — CID 8883487

IUPAC(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2
InChIInChI=1S/C19H25N3O4S2/c1-19-9-8-17(23)22(19)16(13-27-19)18(24)20-14-6-5-7-15(12-14)28(25,26)21-10-3-2-4-11-21/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,20,24)/t16-,19-/m1/s1
InChIKeyZEEUOZDNIHTQQB-VQIMIIECSA-N
MW423.56 g/mol
LogP2.25
Rot. Bonds4

About (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8883487) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8883487
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2
InChIInChI=1S/C19H25N3O4S2/c1-19-9-8-17(23)22(19)16(13-27-19)18(24)20-14-6-5-7-15(12-14)28(25,26)21-10-3-2-4-11-21/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,20,24)/t16-,19-/m1/s1
InChIKeyZEEUOZDNIHTQQB-VQIMIIECSA-N
XLogP2.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8883747
7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55329531
(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
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
N-(3-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266
N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42955007
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
1-acetyl-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 31297742
4-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672164
1-(2-methylpropanoyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55883513
(3R,7aR)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 25499504
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 42908179

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8883487) is (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2.
What is the InChIKey of (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ZEEUOZDNIHTQQB-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-19-9-8-17(23)22(19)16(13-27-19)18(24)20-14-6-5-7-15(12-14)28(25,26)21-10-3-2-4-11-21/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,20,24)/t16-,19-/m1/s1.
What are the key properties of (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8883487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).