methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C26H32ClN5O6S2 — CID 90449314

IUPACmethyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCCC(=O)NOC3CCCCO3)s1)c1ccc(Cl)cc12
InChIInChI=1S/C26H32ClN5O6S2/c1-36-25(35)31-10-9-26(15-31)16-32(19-8-7-17(27)13-18(19)26)24(34)29-23-28-14-22(40-23)39-12-4-5-20(33)30-38-21-6-2-3-11-37-21/h7-8,13-14,21H,2-6,9-12,15-16H2,1H3,(H,30,33)(H,28,29,34)
InChIKeyIEXXMSXKVWKJLL-UHFFFAOYSA-N
MW610.16 g/mol
LogP5.01
Rot. Bonds8

About methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449314) has the molecular formula C26H32ClN5O6S2 and a molecular weight of 610.16 g/mol. Its IUPAC name is methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID90449314
Molecular FormulaC26H32ClN5O6S2
Molecular Weight610.16 g/mol
Exact Mass609.15
IUPAC Namemethyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCCC(=O)NOC3CCCCO3)s1)c1ccc(Cl)cc12
InChIInChI=1S/C26H32ClN5O6S2/c1-36-25(35)31-10-9-26(15-31)16-32(19-8-7-17(27)13-18(19)26)24(34)29-23-28-14-22(40-23)39-12-4-5-20(33)30-38-21-6-2-3-11-37-21/h7-8,13-14,21H,2-6,9-12,15-16H2,1H3,(H,30,33)(H,28,29,34)
InChIKeyIEXXMSXKVWKJLL-UHFFFAOYSA-N
XLogP5.01
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449314) is methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCCC(=O)NOC3CCCCO3)s1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is IEXXMSXKVWKJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O6S2/c1-36-25(35)31-10-9-26(15-31)16-32(19-8-7-17(27)13-18(19)26)24(34)29-23-28-14-22(40-23)39-12-4-5-20(33)30-38-21-6-2-3-11-37-21/h7-8,13-14,21H,2-6,9-12,15-16H2,1H3,(H,30,33)(H,28,29,34).
What are the key properties of methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 610.16 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[[5-[4-(oxan-2-yloxyamino)-4-oxobutyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).