N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide

C23H35N5O4S — CID 135893970

IUPACN-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H35N5O4S/c1-5-6-10-18(24-21-17-9-7-8-11-19(17)33(31,32)26-21)22(30)28-14-12-27(13-15-28)16-20(29)25-23(2,3)4/h7-9,11,18H,5-6,10,12-16H2,1-4H3,(H,24,26)(H,25,29)
InChIKeyZMBNSEYHIPONFR-UHFFFAOYSA-N
MW477.63 g/mol
LogP1.34
Rot. Bonds7

About N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide (PubChem CID 135893970) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide
PubChem CID135893970
Molecular FormulaC23H35N5O4S
Molecular Weight477.63 g/mol
Exact Mass477.24
IUPAC NameN-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H35N5O4S/c1-5-6-10-18(24-21-17-9-7-8-11-19(17)33(31,32)26-21)22(30)28-14-12-27(13-15-28)16-20(29)25-23(2,3)4/h7-9,11,18H,5-6,10,12-16H2,1-4H3,(H,24,26)(H,25,29)
InChIKeyZMBNSEYHIPONFR-UHFFFAOYSA-N
XLogP1.34
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide (CID 135893970) is N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide?
The InChIKey is ZMBNSEYHIPONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4S/c1-5-6-10-18(24-21-17-9-7-8-11-19(17)33(31,32)26-21)22(30)28-14-12-27(13-15-28)16-20(29)25-23(2,3)4/h7-9,11,18H,5-6,10,12-16H2,1-4H3,(H,24,26)(H,25,29).
What are the key properties of N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135893970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).