N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C26H30FN3OS — CID 157416025

IUPACN-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C5)C4)cc3F)sc2n1
InChIInChI=1S/C26H30FN3OS/c1-15(12-28-25(31)24-17(3)22-8-4-16(2)29-26(22)32-24)21-9-7-20(11-23(21)27)30-13-18-5-6-19(10-18)14-30/h4,7-9,11,15,18-19H,5-6,10,12-14H2,1-3H3,(H,28,31)/t15-,18?,19?/m1/s1
InChIKeySHPGXEYMTDVIIT-VNCLNFNDSA-N
MW451.61 g/mol
LogP5.82
Rot. Bonds5

About N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 157416025) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID157416025
Molecular FormulaC26H30FN3OS
Molecular Weight451.61 g/mol
Exact Mass451.21
IUPAC NameN-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C5)C4)cc3F)sc2n1
InChIInChI=1S/C26H30FN3OS/c1-15(12-28-25(31)24-17(3)22-8-4-16(2)29-26(22)32-24)21-9-7-20(11-23(21)27)30-13-18-5-6-19(10-18)14-30/h4,7-9,11,15,18-19H,5-6,10,12-14H2,1-3H3,(H,28,31)/t15-,18?,19?/m1/s1
InChIKeySHPGXEYMTDVIIT-VNCLNFNDSA-N
XLogP5.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

3-Amino-N-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 1023422
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
8,10-dimethyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrido[3',2':4,5]thieno[3,2-e][1,4]diazepine-2,5-dione
CID 2816682
3-amino-N-(2,6-difluorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508263
3-amino-N-benzyl-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1541121
3-amino-N,N-diethyl-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 1541587
3-Amino-N,N-diethyl-6-PH-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1157648
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
3-amino-4,6-dimethyl-N-(1-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2793404
3-amino-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1004132
3-amino-N-(3-fluoro-4-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004109
3-amino-N-[4-(diethylamino)phenyl]-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508260

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 157416025) is N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(C)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C5)C4)cc3F)sc2n1.
What is the InChIKey of N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SHPGXEYMTDVIIT-VNCLNFNDSA-N. The full InChI is InChI=1S/C26H30FN3OS/c1-15(12-28-25(31)24-17(3)22-8-4-16(2)29-26(22)32-24)21-9-7-20(11-23(21)27)30-13-18-5-6-19(10-18)14-30/h4,7-9,11,15,18-19H,5-6,10,12-14H2,1-3H3,(H,28,31)/t15-,18?,19?/m1/s1.
What are the key properties of N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]propyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 157416025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).