5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide

C24H29ClN6O3S — CID 90449396

IUPAC5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
SMILESCNC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(CCCC(=O)N3CCC3)cc12
InChIInChI=1S/C24H29ClN6O3S/c1-26-22(33)30-11-8-24(14-30)15-31(23(34)28-21-27-13-19(25)35-21)18-7-6-16(12-17(18)24)4-2-5-20(32)29-9-3-10-29/h6-7,12-13H,2-5,8-11,14-15H2,1H3,(H,26,33)(H,27,28,34)
InChIKeyHATHDOZEJSLQCF-UHFFFAOYSA-N
MW517.06 g/mol
LogP3.69
Rot. Bonds5

About 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide

5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide (PubChem CID 90449396) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide.

Molecular Properties

Compound Name5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
PubChem CID90449396
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
SMILESCNC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(CCCC(=O)N3CCC3)cc12
InChIInChI=1S/C24H29ClN6O3S/c1-26-22(33)30-11-8-24(14-30)15-31(23(34)28-21-27-13-19(25)35-21)18-7-6-16(12-17(18)24)4-2-5-20(32)29-9-3-10-29/h6-7,12-13H,2-5,8-11,14-15H2,1H3,(H,26,33)(H,27,28,34)
InChIKeyHATHDOZEJSLQCF-UHFFFAOYSA-N
XLogP3.69
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(azetidin-1-yl)-3-oxopropyl]-1-N-(5-methoxy-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
CID 90449493
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(methylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 71523047
ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate
CID 90464007
5-chloro-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-(2-hydroxyethyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
CID 90449563
methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449628
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(dimethylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449858
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 172813011
1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 158021116
1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 159270722
3-[[[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 90449728
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449579
methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate
CID 90449729

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The IUPAC name of 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide (CID 90449396) is 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide.
What is the SMILES notation for 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The canonical SMILES for 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide is CNC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(CCCC(=O)N3CCC3)cc12.
What is the InChIKey of 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The InChIKey is HATHDOZEJSLQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-26-22(33)30-11-8-24(14-30)15-31(23(34)28-21-27-13-19(25)35-21)18-7-6-16(12-17(18)24)4-2-5-20(32)29-9-3-10-29/h6-7,12-13H,2-5,8-11,14-15H2,1H3,(H,26,33)(H,27,28,34).
What are the key properties of 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide has a molecular weight of 517.06 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide is sourced from PubChem (CID 90449396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).