N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

C31H30FN7O2S — CID 172532266

IUPACN-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-c5cn(C)nn5)cc4F)C4CCCNC4)nccc3s2)cc1
InChIInChI=1S/C31H30FN7O2S/c1-37(2)30(40)20-8-6-19(7-9-20)28-16-24-27(42-28)12-14-34-29(24)39(22-5-4-13-33-17-22)31(41)23-11-10-21(15-25(23)32)26-18-38(3)36-35-26/h6-12,14-16,18,22,33H,4-5,13,17H2,1-3H3
InChIKeyUXDPVMNMPQWOKY-UHFFFAOYSA-N
MW583.69 g/mol
LogP5.00
Rot. Bonds6

About N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (PubChem CID 172532266) has the molecular formula C31H30FN7O2S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
PubChem CID172532266
Molecular FormulaC31H30FN7O2S
Molecular Weight583.69 g/mol
Exact Mass583.22
IUPAC NameN-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-c5cn(C)nn5)cc4F)C4CCCNC4)nccc3s2)cc1
InChIInChI=1S/C31H30FN7O2S/c1-37(2)30(40)20-8-6-19(7-9-20)28-16-24-27(42-28)12-14-34-29(24)39(22-5-4-13-33-17-22)31(41)23-11-10-21(15-25(23)32)26-18-38(3)36-35-26/h6-12,14-16,18,22,33H,4-5,13,17H2,1-3H3
InChIKeyUXDPVMNMPQWOKY-UHFFFAOYSA-N
XLogP5.00
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-bromothieno[3,2-c]pyridin-4-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533626
N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532031
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
CID 172533451
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533507
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533643
tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172532198
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 172532018
2-fluoro-N-[(3R)-piperidin-3-yl]-N-(2-pyridin-4-ylthieno[3,2-c]pyridin-4-yl)-4-(pyrimidin-2-ylamino)benzamide
CID 172532840

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The IUPAC name of N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (CID 172532266) is N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is CN(C)C(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-c5cn(C)nn5)cc4F)C4CCCNC4)nccc3s2)cc1.
What is the InChIKey of N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The InChIKey is UXDPVMNMPQWOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S/c1-37(2)30(40)20-8-6-19(7-9-20)28-16-24-27(42-28)12-14-34-29(24)39(22-5-4-13-33-17-22)31(41)23-11-10-21(15-25(23)32)26-18-38(3)36-35-26/h6-12,14-16,18,22,33H,4-5,13,17H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide has a molecular weight of 583.69 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 172532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).