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

C28H33N5OS — CID 86342194

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)
InChIKeyKXAOPEMSBPZNPQ-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.28
Rot. Bonds6

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 86342194) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID86342194
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)
InChIKeyKXAOPEMSBPZNPQ-UHFFFAOYSA-N
XLogP5.28
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-pyrrole-2-carboxamide
CID 86342193
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 3073070
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 10025331
1H-Indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 11797049
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10717656
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
CID 44524646
N-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 122178766
1,2-Benzisothiazole-3-carboxamide, N-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-, hydrochloride, hydrate (2:2:1)
CID 3073069
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl](1H-indol-3-yl)methanone
CID 16425032
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
CID 86342231
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 86342264
8-Fluoro-10-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-(2-oxo-2-piperazin-1-ylethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 44214626

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (CID 86342194) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is KXAOPEMSBPZNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.28, 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 86342194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).