4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

C18H26N4O4S — CID 46902692

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCN(CC4CC4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C18H26N4O4S/c23-22(24)17-5-3-16(4-6-17)12-21-13-18(14-27(21,25)26)20-9-7-19(8-10-20)11-15-1-2-15/h3-6,15,18H,1-2,7-14H2
InChIKeyYLXAPELKCDMJPJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.14
Rot. Bonds6

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 46902692) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID46902692
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCN(CC4CC4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C18H26N4O4S/c23-22(24)17-5-3-16(4-6-17)12-21-13-18(14-27(21,25)26)20-9-7-19(8-10-20)11-15-1-2-15/h3-6,15,18H,1-2,7-14H2
InChIKeyYLXAPELKCDMJPJ-UHFFFAOYSA-N
XLogP1.14
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (CID 46902692) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is O=[N+]([O-])c1ccc(CN2CC(N3CCN(CC4CC4)CC3)CS2(=O)=O)cc1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is YLXAPELKCDMJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c23-22(24)17-5-3-16(4-6-17)12-21-13-18(14-27(21,25)26)20-9-7-19(8-10-20)11-15-1-2-15/h3-6,15,18H,1-2,7-14H2.
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 394.50 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 46902692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).