N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide

C22H32IN3OS — CID 129310472

IUPACN-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide
SMILESCN(CCCCI)c1c(NC(=O)C2CCCCCCCC2)cnc2ccsc12
InChIInChI=1S/C22H32IN3OS/c1-26(14-9-8-13-23)20-19(16-24-18-12-15-28-21(18)20)25-22(27)17-10-6-4-2-3-5-7-11-17/h12,15-17H,2-11,13-14H2,1H3,(H,25,27)
InChIKeyLHGHMNZLCXCONU-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.64
Rot. Bonds7

About N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide

N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide (PubChem CID 129310472) has the molecular formula C22H32IN3OS and a molecular weight of 513.49 g/mol. Its IUPAC name is N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide
PubChem CID129310472
Molecular FormulaC22H32IN3OS
Molecular Weight513.49 g/mol
Exact Mass513.13
IUPAC NameN-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide
SMILESCN(CCCCI)c1c(NC(=O)C2CCCCCCCC2)cnc2ccsc12
InChIInChI=1S/C22H32IN3OS/c1-26(14-9-8-13-23)20-19(16-24-18-12-15-28-21(18)20)25-22(27)17-10-6-4-2-3-5-7-11-17/h12,15-17H,2-11,13-14H2,1H3,(H,25,27)
InChIKeyLHGHMNZLCXCONU-UHFFFAOYSA-N
XLogP6.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(7-cyclooctylthieno[3,2-b]pyridin-6-yl)cyclooctanecarboxamide
CID 126486281
N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide
CID 176544595
N-[2-[(dimethylamino)methyl]phenyl]cyclohexanecarboxamide
CID 31969965
N-[5-[butyl(methyl)amino]-2-pyridinyl]cyclopropanecarboxamide
CID 113030505
N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
CID 171709970
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
N'-cyclohexyl-N'-methyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine
CID 51890557
N-(5-iodo-2-pyridinyl)cyclooctanecarboxamide
CID 65098737
N-(5-iodo-2-pyridinyl)cyclohexanecarboxamide
CID 65098987
N-(4-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)cycloheptanecarboxamide
CID 146803946
3-(cyclooctanecarbonylamino)pyridine-2-carboxylic acid
CID 104740375
N-(4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)cyclononanecarboxamide
CID 135213240

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide?
The IUPAC name of N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide (CID 129310472) is N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide.
What is the SMILES notation for N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide?
The canonical SMILES for N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide is CN(CCCCI)c1c(NC(=O)C2CCCCCCCC2)cnc2ccsc12.
What is the InChIKey of N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide?
The InChIKey is LHGHMNZLCXCONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32IN3OS/c1-26(14-9-8-13-23)20-19(16-24-18-12-15-28-21(18)20)25-22(27)17-10-6-4-2-3-5-7-11-17/h12,15-17H,2-11,13-14H2,1H3,(H,25,27).
What are the key properties of N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide?
N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide has a molecular weight of 513.49 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide is sourced from PubChem (CID 129310472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).