tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate

C23H32Cl2N4O3S — CID 143491979

IUPACtert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
SMILESC=CCN1CCN(SC(=O)OC(C)(C)C)C(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C23H32Cl2N4O3S/c1-5-8-26-9-14-29(33-22(31)32-23(2,3)4)20(16-26)21(30)28-12-10-27(11-13-28)17-6-7-18(24)19(25)15-17/h5-7,15,20H,1,8-14,16H2,2-4H3
InChIKeyJWLJQVMOZUQNEM-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.40
Rot. Bonds5

About tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate

tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate (PubChem CID 143491979) has the molecular formula C23H32Cl2N4O3S and a molecular weight of 515.51 g/mol. Its IUPAC name is tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate.

Molecular Properties

Compound Nametert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
PubChem CID143491979
Molecular FormulaC23H32Cl2N4O3S
Molecular Weight515.51 g/mol
Exact Mass514.16
IUPAC Nametert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
SMILESC=CCN1CCN(SC(=O)OC(C)(C)C)C(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C23H32Cl2N4O3S/c1-5-8-26-9-14-29(33-22(31)32-23(2,3)4)20(16-26)21(30)28-12-10-27(11-13-28)17-6-7-18(24)19(25)15-17/h5-7,15,20H,1,8-14,16H2,2-4H3
InChIKeyJWLJQVMOZUQNEM-UHFFFAOYSA-N
XLogP4.40
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2R)-4-prop-2-enylpiperazin-2-yl]methanone
CID 59846080
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 72857510
tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 143492015
(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid
CID 69105361
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
N-[2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029333
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate?
The IUPAC name of tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate (CID 143491979) is tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate.
What is the SMILES notation for tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate?
The canonical SMILES for tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate is C=CCN1CCN(SC(=O)OC(C)(C)C)C(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate?
The InChIKey is JWLJQVMOZUQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N4O3S/c1-5-8-26-9-14-29(33-22(31)32-23(2,3)4)20(16-26)21(30)28-12-10-27(11-13-28)17-6-7-18(24)19(25)15-17/h5-7,15,20H,1,8-14,16H2,2-4H3.
What are the key properties of tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate?
tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate has a molecular weight of 515.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate is sourced from PubChem (CID 143491979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).