1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C22H28N6O4S2 — CID 90449624

IUPAC1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1nccs1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C22H28N6O4S2/c1-16(29)26-7-5-22(14-26)15-28(21(30)24-20-23-6-12-33-20)19-4-3-17(13-18(19)22)34(31,32)27-10-8-25(2)9-11-27/h3-4,6,12-13H,5,7-11,14-15H2,1-2H3,(H,23,24,30)
InChIKeyJFKVGHNNYOKOIC-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.62
Rot. Bonds3

About 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449624) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449624
Molecular FormulaC22H28N6O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1nccs1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C22H28N6O4S2/c1-16(29)26-7-5-22(14-26)15-28(21(30)24-20-23-6-12-33-20)19-4-3-17(13-18(19)22)34(31,32)27-10-8-25(2)9-11-27/h3-4,6,12-13H,5,7-11,14-15H2,1-2H3,(H,23,24,30)
InChIKeyJFKVGHNNYOKOIC-UHFFFAOYSA-N
XLogP1.62
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449624) is 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CC(=O)N1CCC2(C1)CN(C(=O)Nc1nccs1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12.
What is the InChIKey of 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is JFKVGHNNYOKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c1-16(29)26-7-5-22(14-26)15-28(21(30)24-20-23-6-12-33-20)19-4-3-17(13-18(19)22)34(31,32)27-10-8-25(2)9-11-27/h3-4,6,12-13H,5,7-11,14-15H2,1-2H3,(H,23,24,30).
What are the key properties of 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).