N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C24H33N3O4S — CID 135236091

IUPACN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)(C)C)s2)CC1
InChIInChI=1S/C24H33N3O4S/c1-16-14-20(28)31-17(2)21(16)23(30)27-12-10-26(11-13-27)15-18-6-7-19(32-18)22(29)25-9-8-24(3,4)5/h6-7,14H,8-13,15H2,1-5H3,(H,25,29)
InChIKeyBAXLDHWDEJPXBP-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.44
Rot. Bonds6

About N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 135236091) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID135236091
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)(C)C)s2)CC1
InChIInChI=1S/C24H33N3O4S/c1-16-14-20(28)31-17(2)21(16)23(30)27-12-10-26(11-13-27)15-18-6-7-19(32-18)22(29)25-9-8-24(3,4)5/h6-7,14H,8-13,15H2,1-5H3,(H,25,29)
InChIKeyBAXLDHWDEJPXBP-UHFFFAOYSA-N
XLogP3.44
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

US9776991, Example 36
CID 118112542
US9776991, Example 33
CID 118113012
US9776991, Example 28
CID 135236090
5-[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]thiophene-2-carboxamide
CID 89878374
5-[[4-(2,4-Dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 118112616
5-[[4-(2,4-Dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride
CID 118112639
tert-butyl (E)-3-[5-[3-(4-piperidin-1-ylpiperidin-1-yl)propylcarbamoyl]thiophen-2-yl]prop-2-enoate
CID 140282839
ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane
CID 143276298
N-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 164547470
Tert-butyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 17531587
Tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 47038600
N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 48184647

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 135236091) is N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)(C)C)s2)CC1.
What is the InChIKey of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BAXLDHWDEJPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-16-14-20(28)31-17(2)21(16)23(30)27-12-10-26(11-13-27)15-18-6-7-19(32-18)22(29)25-9-8-24(3,4)5/h6-7,14H,8-13,15H2,1-5H3,(H,25,29).
What are the key properties of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 459.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).