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

C22H32N4O2S — CID 86341962

IUPACethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)
InChIKeyBYJLEOXPONSXOY-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.11
Rot. Bonds6

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

ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 86341962) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID86341962
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Nameethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)
InChIKeyBYJLEOXPONSXOY-UHFFFAOYSA-N
XLogP4.11
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 72699690
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 72700475
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
trans-1-(4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexyl)-3-phenylurea
CID 86341996
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
CID 86342094
1-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
CID 86342098
trans-4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexylamine
CID 90213677
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
CID 134133464

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 86341962) is ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is CCOC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is BYJLEOXPONSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27).
What are the key properties of ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 416.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 86341962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).