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

C24H36N6OS — CID 72699780

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)N1CCNCC1
InChIInChI=1S/C24H36N6OS/c31-24(30-13-10-25-11-14-30)26-20-7-5-19(6-8-20)9-12-28-15-17-29(18-16-28)23-21-3-1-2-4-22(21)32-27-23/h1-4,19-20,25H,5-18H2,(H,26,31)
InChIKeyDMJNGNSPSHOYCD-UHFFFAOYSA-N
MW456.66 g/mol
LogP2.98
Rot. Bonds5

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide (PubChem CID 72699780) has the molecular formula C24H36N6OS and a molecular weight of 456.66 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
PubChem CID72699780
Molecular FormulaC24H36N6OS
Molecular Weight456.66 g/mol
Exact Mass456.27
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)N1CCNCC1
InChIInChI=1S/C24H36N6OS/c31-24(30-13-10-25-11-14-30)26-20-7-5-19(6-8-20)9-12-28-15-17-29(18-16-28)23-21-3-1-2-4-22(21)32-27-23/h1-4,19-20,25H,5-18H2,(H,26,31)
InChIKeyDMJNGNSPSHOYCD-UHFFFAOYSA-N
XLogP2.98
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]piperazine-1-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide (CID 72699780) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)N1CCNCC1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide?
The InChIKey is DMJNGNSPSHOYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6OS/c31-24(30-13-10-25-11-14-30)26-20-7-5-19(6-8-20)9-12-28-15-17-29(18-16-28)23-21-3-1-2-4-22(21)32-27-23/h1-4,19-20,25H,5-18H2,(H,26,31).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide has a molecular weight of 456.66 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]piperazine-1-carboxamide is sourced from PubChem (CID 72699780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).