N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide

C25H31F2N5O3S — CID 71049635

IUPACN-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide
SMILESCNc1sc(C(=O)N2CCN(c3ccccc3)CC2)c(C)c1C(=O)NC(=O)CN1CCC(F)(F)CC1
InChIInChI=1S/C25H31F2N5O3S/c1-17-20(22(34)29-19(33)16-30-10-8-25(26,27)9-11-30)23(28-2)36-21(17)24(35)32-14-12-31(13-15-32)18-6-4-3-5-7-18/h3-7,28H,8-16H2,1-2H3,(H,29,33,34)
InChIKeyYCJCOHCQJYYKIJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide (PubChem CID 71049635) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide
PubChem CID71049635
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide
SMILESCNc1sc(C(=O)N2CCN(c3ccccc3)CC2)c(C)c1C(=O)NC(=O)CN1CCC(F)(F)CC1
InChIInChI=1S/C25H31F2N5O3S/c1-17-20(22(34)29-19(33)16-30-10-8-25(26,27)9-11-30)23(28-2)36-21(17)24(35)32-14-12-31(13-15-32)18-6-4-3-5-7-18/h3-7,28H,8-16H2,1-2H3,(H,29,33,34)
InChIKeyYCJCOHCQJYYKIJ-UHFFFAOYSA-N
XLogP3.05
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-Fluoro-4-Iodophenyl)amino]-5,5-Dimethyl-8-Oxo-N-[(3r)-Piperidin-3-Yl]-5,6,7,8-Tetrahydro-4h-Thieno[2,3-C]azepine-3-Carboxamide
CID 56643086
3-Benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N~6~,N~6~,5-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-D]pyrimidine-6-carboxamide
CID 4232233
ethyl 3-(anilinocarbonyl)-2-[(4-morpholinylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 1300245
2-[2-(Benzyl-isobutyryl-amino)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid amide
CID 1460381
2-{2-[(4-Fluoro-benzyl)-isobutyryl-amino]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid amide
CID 1460383
ethyl 3-(anilinocarbonyl)-2-{[(4-methyl-1-piperazinyl)acetyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2936577
N-[3-(acetylamino)phenyl]-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 3239865
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 4430151
2-{5,6-Dimethyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidin-3-YL}-N-[4-oxo-4-(4-phenylpiperazin-1-YL)butyl]acetamide
CID 9550258
2-(7-acetyl-3-benzyl-2,4-dioxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 16010477
2-(7-acetyl-2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)-N-phenylacetamide
CID 16033842
(4-Propan-2-ylpiperazin-1-yl)-[5-[[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]methyl]thiophen-2-yl]methanone;hydrochloride
CID 44530429

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide (CID 71049635) is N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide is CNc1sc(C(=O)N2CCN(c3ccccc3)CC2)c(C)c1C(=O)NC(=O)CN1CCC(F)(F)CC1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide?
The InChIKey is YCJCOHCQJYYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-17-20(22(34)29-19(33)16-30-10-8-25(26,27)9-11-30)23(28-2)36-21(17)24(35)32-14-12-31(13-15-32)18-6-4-3-5-7-18/h3-7,28H,8-16H2,1-2H3,(H,29,33,34).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)acetyl]-4-methyl-2-(methylamino)-5-(4-phenylpiperazine-1-carbonyl)thiophene-3-carboxamide is sourced from PubChem (CID 71049635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).