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

C25H35N3O4S — CID 135236090

IUPACN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCC(C)(C)C)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C25H35N3O4S/c1-16-13-19(23(30)26-8-7-25(4,5)6)33-20(16)15-27-9-11-28(12-10-27)24(31)22-17(2)14-21(29)32-18(22)3/h13-14H,7-12,15H2,1-6H3,(H,26,30)
InChIKeyGRPCQSWPQHWHSX-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.75
Rot. Bonds6

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

N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide (PubChem CID 135236090) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide
PubChem CID135236090
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCC(C)(C)C)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C25H35N3O4S/c1-16-13-19(23(30)26-8-7-25(4,5)6)33-20(16)15-27-9-11-28(12-10-27)24(31)22-17(2)14-21(29)32-18(22)3/h13-14H,7-12,15H2,1-6H3,(H,26,30)
InChIKeyGRPCQSWPQHWHSX-UHFFFAOYSA-N
XLogP3.75
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.75
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]-4-methylthiophene-2-carboxamide with MolForge

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Related Compounds

US9776991, Example 36
CID 118112542
US9776991, Example 33
CID 118113012
US9776991, Example 10
CID 135236091
US9776991, Example 23
CID 135236114
6-methyl-4-((1-(4-methylthiophene-2-carbonyl)piperidin-4-yl)oxy)-2H-pyran-2-one
CID 76151429
tert-butyl N-[1-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]ethyl]carbamate
CID 47049477
(4-Tert-butylthiophen-2-yl)-piperazin-1-ylmethanone
CID 58523778
tert-Butyl {5-[{2-([tert-butoxycarbonyl)(methyl)amino]ethyl}(methyl)carbamoyl]-4-methylthiophen-2-yl}methylcarbamate
CID 86663472
5-[[4-(2,4-Dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid
CID 118112563
5-[[4-(2,4-Dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-3-methylthiophene-2-carboxylic acid
CID 118142542
tert-butyl (E)-3-[5-[3-(4-piperidin-1-ylpiperidin-1-yl)propylcarbamoyl]thiophen-2-yl]prop-2-enoate
CID 140282839
N-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 164547470

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]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide (CID 135236090) is N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-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]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCCC(C)(C)C)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1.
What is the InChIKey of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide?
The InChIKey is GRPCQSWPQHWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-16-13-19(23(30)26-8-7-25(4,5)6)33-20(16)15-27-9-11-28(12-10-27)24(31)22-17(2)14-21(29)32-18(22)3/h13-14H,7-12,15H2,1-6H3,(H,26,30).
What are the key properties of N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide?
N-(3,3-dimethylbutyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 3.75, 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]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 135236090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).