N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide

C26H32N4O2S — CID 155138509

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(c2ccnc3c(N(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)sc23)C1
InChIInChI=1S/C26H32N4O2S/c1-16-13-17(2)15-30(14-16)20-9-11-27-22-23(29(3)4)25(33-24(20)22)26(31)28-19-10-12-32-21-8-6-5-7-18(19)21/h5-9,11,16-17,19H,10,12-15H2,1-4H3,(H,28,31)/t16-,17+,19-/m0/s1
InChIKeyRDRBXTZDJNHXTB-SCTDSRPQSA-N
MW464.64 g/mol
LogP5.10
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155138509) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID155138509
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(c2ccnc3c(N(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)sc23)C1
InChIInChI=1S/C26H32N4O2S/c1-16-13-17(2)15-30(14-16)20-9-11-27-22-23(29(3)4)25(33-24(20)22)26(31)28-19-10-12-32-21-8-6-5-7-18(19)21/h5-9,11,16-17,19H,10,12-15H2,1-4H3,(H,28,31)/t16-,17+,19-/m0/s1
InChIKeyRDRBXTZDJNHXTB-SCTDSRPQSA-N
XLogP5.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide (CID 155138509) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide is C[C@@H]1C[C@H](C)CN(c2ccnc3c(N(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)sc23)C1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is RDRBXTZDJNHXTB-SCTDSRPQSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-16-13-17(2)15-30(14-16)20-9-11-27-22-23(29(3)4)25(33-24(20)22)26(31)28-19-10-12-32-21-8-6-5-7-18(19)21/h5-9,11,16-17,19H,10,12-15H2,1-4H3,(H,28,31)/t16-,17+,19-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)-7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155138509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).