N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide

C28H38N2O2S — CID 3267003

IUPACN-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(CCC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-20(2)13-16-29(28(32)22-10-5-4-6-11-22)19-26(31)30-17-14-25-24(15-18-33-25)27(30)23-12-8-7-9-21(23)3/h7-9,12,15,18,20,22,27H,4-6,10-11,13-14,16-17,19H2,1-3H3
InChIKeyQCMFECKORGTDQR-UHFFFAOYSA-N
MW466.69 g/mol
LogP5.99
Rot. Bonds7

About N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide

N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 3267003) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID3267003
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC NameN-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(CCC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-20(2)13-16-29(28(32)22-10-5-4-6-11-22)19-26(31)30-17-14-25-24(15-18-33-25)27(30)23-12-8-7-9-21(23)3/h7-9,12,15,18,20,22,27H,4-6,10-11,13-14,16-17,19H2,1-3H3
InChIKeyQCMFECKORGTDQR-UHFFFAOYSA-N
XLogP5.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 5162433
3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 42779432
N-cyclopropyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 3560856
N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 7364041
3-methyl-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7418440
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide
CID 3616882
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 4667626
3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylbutanamide
CID 42779513
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 4291761
N-cyclopropyl-3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3560861
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 4566497
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7494812

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide (CID 3267003) is N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CCC(C)C)C(=O)C1CCCCC1.
What is the InChIKey of N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is QCMFECKORGTDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-20(2)13-16-29(28(32)22-10-5-4-6-11-22)19-26(31)30-17-14-25-24(15-18-33-25)27(30)23-12-8-7-9-21(23)3/h7-9,12,15,18,20,22,27H,4-6,10-11,13-14,16-17,19H2,1-3H3.
What are the key properties of N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide?
N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 466.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 3267003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).