7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C22H31N3O5S2 — CID 24981802

IUPAC7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C22H31N3O5S2/c1-15(2)30-19-8-7-16(32(28,29)24-11-5-4-6-12-24)13-17(19)23-21(27)18-14-31-22(3)10-9-20(26)25(18)22/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,23,27)
InChIKeyFBZFBPKGIFSYST-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.04
Rot. Bonds6

About 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24981802) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24981802
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC Name7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C22H31N3O5S2/c1-15(2)30-19-8-7-16(32(28,29)24-11-5-4-6-12-24)13-17(19)23-21(27)18-14-31-22(3)10-9-20(26)25(18)22/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,23,27)
InChIKeyFBZFBPKGIFSYST-UHFFFAOYSA-N
XLogP3.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclobutanecarboxamide
CID 7761073
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40943501
cis-(1S,2R)-2-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 26265477
2-methylsulfanyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 43077603
(3R,7aR)-3-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 30825500
(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
5-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)thiophene-2-carboxamide
CID 26265454
5-bromo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)thiophene-2-carboxamide
CID 26265446
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-4-(trifluoromethyl)benzamide
CID 5110890
N-(4,5-dimethoxy-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42908259

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24981802) is 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is FBZFBPKGIFSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S2/c1-15(2)30-19-8-7-16(32(28,29)24-11-5-4-6-12-24)13-17(19)23-21(27)18-14-31-22(3)10-9-20(26)25(18)22/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,23,27).
What are the key properties of 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24981802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).