N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide

C25H33N5OS — CID 86342264

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)[nH]1
InChIInChI=1S/C25H33N5OS/c1-18-6-11-22(26-18)25(31)27-20-9-7-19(8-10-20)12-13-29-14-16-30(17-15-29)24-21-4-2-3-5-23(21)32-28-24/h2-6,11,19-20,26H,7-10,12-17H2,1H3,(H,27,31)
InChIKeyCVDQBFXJSLNCIC-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.43
Rot. Bonds6

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 86342264) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID86342264
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)[nH]1
InChIInChI=1S/C25H33N5OS/c1-18-6-11-22(26-18)25(31)27-20-9-7-19(8-10-20)12-13-29-14-16-30(17-15-29)24-21-4-2-3-5-23(21)32-28-24/h2-6,11,19-20,26H,7-10,12-17H2,1H3,(H,27,31)
InChIKeyCVDQBFXJSLNCIC-UHFFFAOYSA-N
XLogP4.43
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
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]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide (CID 86342264) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide is Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)[nH]1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is CVDQBFXJSLNCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-18-6-11-22(26-18)25(31)27-20-9-7-19(8-10-20)12-13-29-14-16-30(17-15-29)24-21-4-2-3-5-23(21)32-28-24/h2-6,11,19-20,26H,7-10,12-17H2,1H3,(H,27,31).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 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]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 86342264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).