3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide

C17H21ClN4O2S — CID 175656495

IUPAC3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc(C3(C)CCCN(C(=O)CCl)C3)ccc2c1N
InChIInChI=1S/C17H21ClN4O2S/c1-17(6-3-7-22(9-17)12(23)8-18)11-5-4-10-13(19)14(15(24)20-2)25-16(10)21-11/h4-5H,3,6-9,19H2,1-2H3,(H,20,24)
InChIKeyLDDOIRJNCDNQTB-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.36
Rot. Bonds3

About 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 175656495) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID175656495
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2nc(C3(C)CCCN(C(=O)CCl)C3)ccc2c1N
InChIInChI=1S/C17H21ClN4O2S/c1-17(6-3-7-22(9-17)12(23)8-18)11-5-4-10-13(19)14(15(24)20-2)25-16(10)21-11/h4-5H,3,6-9,19H2,1-2H3,(H,20,24)
InChIKeyLDDOIRJNCDNQTB-UHFFFAOYSA-N
XLogP2.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[(3S)-1-[2-(dimethylamino)acetyl]-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 125013986
6-[(3R)-1-acetyl-3-methylpiperidin-3-yl]-3-amino-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 125012013
3-amino-6-[(3S)-1-(2-cyclopentylacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 124942471
3-amino-6-[(3R)-1-benzoyl-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 124996320
3-amino-N-methyl-6-[(3S)-3-methyl-1-pyrimidin-2-ylpiperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124944371
3-amino-N,N-dimethyl-6-[(3R)-3-methyl-1-propanoylpiperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 125018606
3-amino-N-methyl-6-[4-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 175655045
3-amino-N,N-dimethyl-6-[3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110100713
3-amino-N,N-dimethyl-6-[3-methyl-1-(pyrazin-2-ylmethyl)piperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110100712
3-amino-6-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 125013566
3-amino-N-methyl-6-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124951356
3-amino-6-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
CID 124983437

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide (CID 175656495) is 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide is CNC(=O)c1sc2nc(C3(C)CCCN(C(=O)CCl)C3)ccc2c1N.
What is the InChIKey of 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LDDOIRJNCDNQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-17(6-3-7-22(9-17)12(23)8-18)11-5-4-10-13(19)14(15(24)20-2)25-16(10)21-11/h4-5H,3,6-9,19H2,1-2H3,(H,20,24).
What are the key properties of 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[1-(2-chloroacetyl)-3-methylpiperidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 175656495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).