1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H37N3O2S — CID 58018385

IUPAC1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccsc45)CC3)noc12
InChIInChI=1S/C30H37N3O2S/c1-32(2)19-26-28(34-20-22-6-7-22)11-9-25-27(31-35-29(25)26)10-8-21-12-15-33(16-13-21)18-24-5-3-4-23-14-17-36-30(23)24/h3-5,9,11,14,17,21-22H,6-8,10,12-13,15-16,18-20H2,1-2H3
InChIKeyYETBWPSFZJXZAU-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.74
Rot. Bonds10

About 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018385) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018385
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC Name1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccsc45)CC3)noc12
InChIInChI=1S/C30H37N3O2S/c1-32(2)19-26-28(34-20-22-6-7-22)11-9-25-27(31-35-29(25)26)10-8-21-12-15-33(16-13-21)18-24-5-3-4-23-14-17-36-30(23)24/h3-5,9,11,14,17,21-22H,6-8,10,12-13,15-16,18-20H2,1-2H3
InChIKeyYETBWPSFZJXZAU-UHFFFAOYSA-N
XLogP6.74
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018385) is 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc5ccsc45)CC3)noc12.
What is the InChIKey of 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is YETBWPSFZJXZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-32(2)19-26-28(34-20-22-6-7-22)11-9-25-27(31-35-29(25)26)10-8-21-12-15-33(16-13-21)18-24-5-3-4-23-14-17-36-30(23)24/h3-5,9,11,14,17,21-22H,6-8,10,12-13,15-16,18-20H2,1-2H3.
What are the key properties of 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 503.71 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).