N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide

C26H32N4OS — CID 72700557

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1
InChIInChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)
InChIKeyVZKXQURASTWIAW-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.80
Rot. Bonds6

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide (PubChem CID 72700557) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
PubChem CID72700557
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1
InChIInChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)
InChIKeyVZKXQURASTWIAW-UHFFFAOYSA-N
XLogP4.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide (CID 72700557) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide?
The InChIKey is VZKXQURASTWIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide has a molecular weight of 448.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 72700557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).