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

C28H31N3O4S — CID 135236114

IUPACN-(2,3-dihydro-1H-inden-1-ylmethyl)-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)NCC3CCc4ccccc43)s2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-15-25(32)35-19(2)26(18)28(34)31-13-11-30(12-14-31)17-22-9-10-24(36-22)27(33)29-16-21-8-7-20-5-3-4-6-23(20)21/h3-6,9-10,15,21H,7-8,11-14,16-17H2,1-2H3,(H,29,33)
InChIKeyPCAQFYWRAZIGJW-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.74
Rot. Bonds6

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

N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 135236114) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID135236114
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-(2,3-dihydro-1H-inden-1-ylmethyl)-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)NCC3CCc4ccccc43)s2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-15-25(32)35-19(2)26(18)28(34)31-13-11-30(12-14-31)17-22-9-10-24(36-22)27(33)29-16-21-8-7-20-5-3-4-6-23(20)21/h3-6,9-10,15,21H,7-8,11-14,16-17H2,1-2H3,(H,29,33)
InChIKeyPCAQFYWRAZIGJW-UHFFFAOYSA-N
XLogP3.74
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1H-inden-1-ylmethyl)-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
N-[[1-[(1R)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]methyl]thiophene-3-carboxamide
CID 164639830
1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
CID 121300124
N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155863331
5-[1-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-N-methylthiophene-2-carboxamide
CID 57629517
N-[(1-acetylpiperidin-4-yl)methyl]thiophene-3-carboxamide;2-methyl-2,3-dihydro-1H-indene
CID 142177185
N-propan-2-yl-2-[(1S)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375768
N-propan-2-yl-2-[(1R)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375769
N-propan-2-yl-2-[(1S)-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375778
N-propan-2-yl-2-[(1R)-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375779

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 135236114) is N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-ylmethyl)-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)NCC3CCc4ccccc43)s2)CC1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is PCAQFYWRAZIGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18-15-25(32)35-19(2)26(18)28(34)31-13-11-30(12-14-31)17-22-9-10-24(36-22)27(33)29-16-21-8-7-20-5-3-4-6-23(20)21/h3-6,9-10,15,21H,7-8,11-14,16-17H2,1-2H3,(H,29,33).
What are the key properties of N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-ylmethyl)-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).