N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide

C22H30N2O3S — CID 26345069

IUPACN-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1cccs1
InChIInChI=1S/C22H30N2O3S/c1-17-6-3-11-24(15-17)16-18-8-9-19(20(14-18)26-2)27-12-5-10-23-22(25)21-7-4-13-28-21/h4,7-9,13-14,17H,3,5-6,10-12,15-16H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyWCOKROSCDJIRSM-KRWDZBQOSA-N
MW402.56 g/mol
LogP4.19
Rot. Bonds9

About N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide

N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide (PubChem CID 26345069) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide
PubChem CID26345069
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1cccs1
InChIInChI=1S/C22H30N2O3S/c1-17-6-3-11-24(15-17)16-18-8-9-19(20(14-18)26-2)27-12-5-10-23-22(25)21-7-4-13-28-21/h4,7-9,13-14,17H,3,5-6,10-12,15-16H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyWCOKROSCDJIRSM-KRWDZBQOSA-N
XLogP4.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide (CID 26345069) is N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide is COc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide?
The InChIKey is WCOKROSCDJIRSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17-6-3-11-24(15-17)16-18-8-9-19(20(14-18)26-2)27-12-5-10-23-22(25)21-7-4-13-28-21/h4,7-9,13-14,17H,3,5-6,10-12,15-16H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide?
N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methoxy-4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 26345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).