3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

C31H39N5O2S — CID 161274110

IUPAC3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
SMILESC.CCCc1cc(N2CCC(NCC(O)c3ccc(-c4ccccc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C30H35N5O2S.CH4/c1-2-6-22-17-25(34-30-26(22)27(31)28(38-30)29(32)37)35-15-13-23(14-16-35)33-18-24(36)21-11-9-20(10-12-21)19-7-4-3-5-8-19;/h3-5,7-12,17,23-24,33,36H,2,6,13-16,18,31H2,1H3,(H2,32,37);1H4
InChIKeyVEFAMHWMSCWWMT-UHFFFAOYSA-N
MW545.75 g/mol
LogP5.53
Rot. Bonds9

About 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (PubChem CID 161274110) has the molecular formula C31H39N5O2S and a molecular weight of 545.75 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.

Molecular Properties

Compound Name3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
PubChem CID161274110
Molecular FormulaC31H39N5O2S
Molecular Weight545.75 g/mol
Exact Mass545.28
IUPAC Name3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
SMILESC.CCCc1cc(N2CCC(NCC(O)c3ccc(-c4ccccc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C30H35N5O2S.CH4/c1-2-6-22-17-25(34-30-26(22)27(31)28(38-30)29(32)37)35-15-13-23(14-16-35)33-18-24(36)21-11-9-20(10-12-21)19-7-4-3-5-8-19;/h3-5,7-12,17,23-24,33,36H,2,6,13-16,18,31H2,1H3,(H2,32,37);1H4
InChIKeyVEFAMHWMSCWWMT-UHFFFAOYSA-N
XLogP5.53
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586272
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 162198529
3-amino-6-[4-[[2-[4-(benzylsulfamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 159826266
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586268
3-amino-6-[4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586226
3-amino-6-[4-[[2-hydroxy-2-(3-pyridin-2-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586250
3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269262
3-amino-6-[4-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10255538
methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 160790249
methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 23586351
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269344
[3-amino-6-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
CID 69132133

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?
The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (CID 161274110) is 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.
What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?
The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is C.CCCc1cc(N2CCC(NCC(O)c3ccc(-c4ccccc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?
The InChIKey is VEFAMHWMSCWWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S.CH4/c1-2-6-22-17-25(34-30-26(22)27(31)28(38-30)29(32)37)35-15-13-23(14-16-35)33-18-24(36)21-11-9-20(10-12-21)19-7-4-3-5-8-19;/h3-5,7-12,17,23-24,33,36H,2,6,13-16,18,31H2,1H3,(H2,32,37);1H4.
What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?
3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane has a molecular weight of 545.75 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is sourced from PubChem (CID 161274110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).