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

C29H34N4O3S — CID 86342028

IUPAC1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)OCc1cc2ccccc2o1
InChIInChI=1S/C29H34N4O3S/c34-29(35-20-24-19-22-5-1-3-7-26(22)36-24)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)28-25-6-2-4-8-27(25)37-31-28/h1-8,19,21,23H,9-18,20H2,(H,30,34)
InChIKeySWZJPLIVZNKLDQ-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.04
Rot. Bonds7

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

1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 86342028) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID86342028
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)OCc1cc2ccccc2o1
InChIInChI=1S/C29H34N4O3S/c34-29(35-20-24-19-22-5-1-3-7-26(22)36-24)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)28-25-6-2-4-8-27(25)37-31-28/h1-8,19,21,23H,9-18,20H2,(H,30,34)
InChIKeySWZJPLIVZNKLDQ-UHFFFAOYSA-N
XLogP6.04
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 86342028) is 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)OCc1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is SWZJPLIVZNKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c34-29(35-20-24-19-22-5-1-3-7-26(22)36-24)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)28-25-6-2-4-8-27(25)37-31-28/h1-8,19,21,23H,9-18,20H2,(H,30,34).
What are the key properties of 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 518.68 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 86342028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).