5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile

C25H30N4O2S — CID 58018533

IUPAC5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN2CCC(CCc3noc4c(CN)c(OCC5CC5)ccc34)CC2)s1
InChIInChI=1S/C25H30N4O2S/c26-13-19-4-5-20(32-19)15-29-11-9-17(10-12-29)3-7-23-21-6-8-24(30-16-18-1-2-18)22(14-27)25(21)31-28-23/h4-6,8,17-18H,1-3,7,9-12,14-16,27H2
InChIKeyQXZQOEXKEFCYFU-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.85
Rot. Bonds9

About 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile

5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 58018533) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID58018533
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN2CCC(CCc3noc4c(CN)c(OCC5CC5)ccc34)CC2)s1
InChIInChI=1S/C25H30N4O2S/c26-13-19-4-5-20(32-19)15-29-11-9-17(10-12-29)3-7-23-21-6-8-24(30-16-18-1-2-18)22(14-27)25(21)31-28-23/h4-6,8,17-18H,1-3,7,9-12,14-16,27H2
InChIKeyQXZQOEXKEFCYFU-UHFFFAOYSA-N
XLogP4.85
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923399
bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
CID 68920961
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923237
5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
CID 24830419
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
5-[[4-[2-[7-[(dimethylamino)methyl]-6-morpholin-4-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68924407
bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride
CID 157267587
3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
CID 68919505
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018730
6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
CID 58018571
1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018737

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (CID 58018533) is 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN2CCC(CCc3noc4c(CN)c(OCC5CC5)ccc34)CC2)s1.
What is the InChIKey of 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is QXZQOEXKEFCYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c26-13-19-4-5-20(32-19)15-29-11-9-17(10-12-29)3-7-23-21-6-8-24(30-16-18-1-2-18)22(14-27)25(21)31-28-23/h4-6,8,17-18H,1-3,7,9-12,14-16,27H2.
What are the key properties of 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 450.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[7-(aminomethyl)-6-(cyclopropylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 58018533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).