3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine

C27H36N4O2S — CID 68919505

IUPAC3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
SMILESCNC.Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccsc4C#N)CC3)noc12
InChIInChI=1S/C25H29N3O2S.C2H7N/c1-17-23(29-16-19-2-3-19)7-5-21-22(27-30-25(17)21)6-4-18-8-11-28(12-9-18)15-20-10-13-31-24(20)14-26;1-3-2/h5,7,10,13,18-19H,2-4,6,8-9,11-12,15-16H2,1H3;3H,1-2H3
InChIKeyPZPGNVGGAUQQRK-UHFFFAOYSA-N
MW480.68 g/mol
LogP5.54
Rot. Bonds8

About 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine

3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine (PubChem CID 68919505) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine.

Molecular Properties

Compound Name3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
PubChem CID68919505
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
SMILESCNC.Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccsc4C#N)CC3)noc12
InChIInChI=1S/C25H29N3O2S.C2H7N/c1-17-23(29-16-19-2-3-19)7-5-21-22(27-30-25(17)21)6-4-18-8-11-28(12-9-18)15-20-10-13-31-24(20)14-26;1-3-2/h5,7,10,13,18-19H,2-4,6,8-9,11-12,15-16H2,1H3;3H,1-2H3
InChIKeyPZPGNVGGAUQQRK-UHFFFAOYSA-N
XLogP5.54
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?
The IUPAC name of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine (CID 68919505) is 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine.
What is the SMILES notation for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?
The canonical SMILES for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine is CNC.Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccsc4C#N)CC3)noc12.
What is the InChIKey of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?
The InChIKey is PZPGNVGGAUQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.C2H7N/c1-17-23(29-16-19-2-3-19)7-5-21-22(27-30-25(17)21)6-4-18-8-11-28(12-9-18)15-20-10-13-31-24(20)14-26;1-3-2/h5,7,10,13,18-19H,2-4,6,8-9,11-12,15-16H2,1H3;3H,1-2H3.
What are the key properties of 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?
3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine has a molecular weight of 480.68 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine is sourced from PubChem (CID 68919505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).