3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide

C26H35N5O3S — CID 23763372

IUPAC3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)(C)CC(=O)N(Cc1cccs1)C1CC(C(=O)N2CCNCC2)N(C(=O)c2cccnc2)C1
InChIInChI=1S/C26H35N5O3S/c1-26(2,3)15-23(32)30(18-21-7-5-13-35-21)20-14-22(25(34)29-11-9-27-10-12-29)31(17-20)24(33)19-6-4-8-28-16-19/h4-8,13,16,20,22,27H,9-12,14-15,17-18H2,1-3H3
InChIKeyQXFNWMZFOLCIPI-UHFFFAOYSA-N
MW497.67 g/mol
LogP2.62
Rot. Bonds6

About 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide

3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 23763372) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID23763372
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)(C)CC(=O)N(Cc1cccs1)C1CC(C(=O)N2CCNCC2)N(C(=O)c2cccnc2)C1
InChIInChI=1S/C26H35N5O3S/c1-26(2,3)15-23(32)30(18-21-7-5-13-35-21)20-14-22(25(34)29-11-9-27-10-12-29)31(17-20)24(33)19-6-4-8-28-16-19/h4-8,13,16,20,22,27H,9-12,14-15,17-18H2,1-3H3
InChIKeyQXFNWMZFOLCIPI-UHFFFAOYSA-N
XLogP2.62
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[benzyl(cyclopropyl)amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23990632
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765257
N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 23931501
CID 88972534
CID 88972534
N-cyclopropyl-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23938445
N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 70790967
N-[1-acetyl-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 23765294
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 10392802
pyridin-3-yl-[4-(thiophen-2-ylmethyl)piperidin-1-yl]methanone
CID 84512200
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide (CID 23763372) is 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide is CC(C)(C)CC(=O)N(Cc1cccs1)C1CC(C(=O)N2CCNCC2)N(C(=O)c2cccnc2)C1.
What is the InChIKey of 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is QXFNWMZFOLCIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-26(2,3)15-23(32)30(18-21-7-5-13-35-21)20-14-22(25(34)29-11-9-27-10-12-29)31(17-20)24(33)19-6-4-8-28-16-19/h4-8,13,16,20,22,27H,9-12,14-15,17-18H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide?
3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 497.67 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 23763372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).