N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

C21H26N4O2S — CID 139009975

IUPACN-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC1CCNCC1)CCCC2)c1cccnc1
InChIInChI=1S/C21H26N4O2S/c26-19(15-4-3-9-23-13-15)25-21-18(16-5-1-2-6-17(16)28-21)20(27)24-12-14-7-10-22-11-8-14/h3-4,9,13-14,22H,1-2,5-8,10-12H2,(H,24,27)(H,25,26)
InChIKeyAJZYHJGAMSZDMW-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.00
Rot. Bonds5

About N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 139009975) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID139009975
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC1CCNCC1)CCCC2)c1cccnc1
InChIInChI=1S/C21H26N4O2S/c26-19(15-4-3-9-23-13-15)25-21-18(16-5-1-2-6-17(16)28-21)20(27)24-12-14-7-10-22-11-8-14/h3-4,9,13-14,22H,1-2,5-8,10-12H2,(H,24,27)(H,25,26)
InChIKeyAJZYHJGAMSZDMW-UHFFFAOYSA-N
XLogP3.00
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 139009975) is N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NCC1CCNCC1)CCCC2)c1cccnc1.
What is the InChIKey of N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is AJZYHJGAMSZDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c26-19(15-4-3-9-23-13-15)25-21-18(16-5-1-2-6-17(16)28-21)20(27)24-12-14-7-10-22-11-8-14/h3-4,9,13-14,22H,1-2,5-8,10-12H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(piperidin-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139009975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).